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Search term: C[C@H](O)C1CCN(CC1)c1nccnc1Oc1ccc(Nc2nc3ccccc3s2)cc1 (Found by conversion of search term to chemical structure (full match))
ChemSpider 2D Image | (1S)-1-(1-{3-[4-(1,3-Benzothiazol-2-ylamino)phenoxy]-2-pyrazinyl}-4-piperidinyl)ethanol | C24H25N5O2S

(1S)-1-(1-{3-[4-(1,3-Benzothiazol-2-ylamino)phenoxy]-2-pyrazinyl}-4-piperidinyl)ethanol

  • Molecular FormulaC24H25N5O2S
  • Average mass447.553 Da
  • Monoisotopic mass447.172882 Da
  • ChemSpider ID35033539

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1S)-1-(1-{3-[4-(1,3-Benzothiazol-2-ylamino)phenoxy]-2-pyrazinyl}-4-piperidinyl)ethanol [German] [ACD/IUPAC Name]
(1S)-1-(1-{3-[4-(1,3-Benzothiazol-2-ylamino)phenoxy]-2-pyrazinyl}-4-piperidinyl)ethanol [ACD/IUPAC Name]
(1S)-1-(1-{3-[4-(1,3-Benzothiazol-2-ylamino)phénoxy]-2-pyrazinyl}-4-pipéridinyl)éthanol [French] [ACD/IUPAC Name]
(1s)-1-(1-{3-[4-(1,3-Benzothiazol-2-Ylamino)phenoxy]pyrazin-2-Yl}piperidin-4-Yl)ethanol
4-Piperidinemethanol, 1-[3-[4-(2-benzothiazolylamino)phenoxy]-2-pyrazinyl]-α-methyl-, (αS)- [ACD/Index Name]
15H

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 625.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.3±3.0 kJ/mol
Flash Point: 331.8±34.3 °C
Index of Refraction: 1.692
Molar Refractivity: 128.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.57
ACD/LogD (pH 5.5): 4.07
ACD/BCF (pH 5.5): 726.90
ACD/KOC (pH 5.5): 3868.18
ACD/LogD (pH 7.4): 4.08
ACD/BCF (pH 7.4): 740.63
ACD/KOC (pH 7.4): 3941.24
Polar Surface Area: 112 Å2
Polarizability: 50.8±0.5 10-24cm3
Surface Tension: 68.5±3.0 dyne/cm
Molar Volume: 334.7±3.0 cm3

Click to predict properties on the Chemicalize site


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