3-chloro-5-[(3-hydroxy-3-phenylbutyl)amino]-1,2-thiazole-4-carbonitrile

C14H14ClN3OS — CID 133495653

IUPAC3-chloro-5-[(3-hydroxy-3-phenylbutyl)amino]-1,2-thiazole-4-carbonitrile
SMILESCC(O)(CCNc1snc(Cl)c1C#N)c1ccccc1
InChIInChI=1S/C14H14ClN3OS/c1-14(19,10-5-3-2-4-6-10)7-8-17-13-11(9-16)12(15)18-20-13/h2-6,17,19H,7-8H2,1H3
InChIKeyCDOSUTAHNUYEIC-UHFFFAOYSA-N
MW307.81 g/mol
LogP3.38
Rot. Bonds5

About 3-chloro-5-[(3-hydroxy-3-phenylbutyl)amino]-1,2-thiazole-4-carbonitrile

3-chloro-5-[(3-hydroxy-3-phenylbutyl)amino]-1,2-thiazole-4-carbonitrile (PubChem CID 133495653) has the molecular formula C14H14ClN3OS and a molecular weight of 307.81 g/mol. Its IUPAC name is 3-chloro-5-[(3-hydroxy-3-phenylbutyl)amino]-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-[(3-hydroxy-3-phenylbutyl)amino]-1,2-thiazole-4-carbonitrile
PubChem CID133495653
Molecular FormulaC14H14ClN3OS
Molecular Weight307.81 g/mol
Exact Mass307.05
IUPAC Name3-chloro-5-[(3-hydroxy-3-phenylbutyl)amino]-1,2-thiazole-4-carbonitrile
SMILESCC(O)(CCNc1snc(Cl)c1C#N)c1ccccc1
InChIInChI=1S/C14H14ClN3OS/c1-14(19,10-5-3-2-4-6-10)7-8-17-13-11(9-16)12(15)18-20-13/h2-6,17,19H,7-8H2,1H3
InChIKeyCDOSUTAHNUYEIC-UHFFFAOYSA-N
XLogP3.38
TPSA68.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.81
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-Chloro-5-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]-1,2-thiazole-4-carbonitrile
CID 51119636
3-Chloro-5-[[2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]amino]-1,2-thiazole-4-carbonitrile
CID 53627257
3-Chloro-5-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-1,2-thiazole-4-carbonitrile
CID 47280232
3-chloro-5-[[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]amino]-1,2-thiazole-4-carbonitrile
CID 52513675
3-chloro-5-[[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]amino]-1,2-thiazole-4-carbonitrile
CID 52513676
3-chloro-5-[[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-1,2-thiazole-4-carbonitrile
CID 94190309
3-chloro-5-[[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-1,2-thiazole-4-carbonitrile
CID 94190310
3-chloro-5-[[(2S)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]amino]-1,2-thiazole-4-carbonitrile
CID 95257193
3-chloro-5-[[(2R)-2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]amino]-1,2-thiazole-4-carbonitrile
CID 95257194
3-Chloro-5-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]-1,2-thiazole-4-carbonitrile
CID 132478878
3-Chloro-5-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-1,2-thiazole-4-carbonitrile
CID 133351475
3-Chloro-5-[[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]amino]-1,2-thiazole-4-carbonitrile
CID 133430865

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[(3-hydroxy-3-phenylbutyl)amino]-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-[(3-hydroxy-3-phenylbutyl)amino]-1,2-thiazole-4-carbonitrile (CID 133495653) is 3-chloro-5-[(3-hydroxy-3-phenylbutyl)amino]-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-[(3-hydroxy-3-phenylbutyl)amino]-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-[(3-hydroxy-3-phenylbutyl)amino]-1,2-thiazole-4-carbonitrile is CC(O)(CCNc1snc(Cl)c1C#N)c1ccccc1.
What is the InChIKey of 3-chloro-5-[(3-hydroxy-3-phenylbutyl)amino]-1,2-thiazole-4-carbonitrile?
The InChIKey is CDOSUTAHNUYEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3OS/c1-14(19,10-5-3-2-4-6-10)7-8-17-13-11(9-16)12(15)18-20-13/h2-6,17,19H,7-8H2,1H3.
What are the key properties of 3-chloro-5-[(3-hydroxy-3-phenylbutyl)amino]-1,2-thiazole-4-carbonitrile?
3-chloro-5-[(3-hydroxy-3-phenylbutyl)amino]-1,2-thiazole-4-carbonitrile has a molecular weight of 307.81 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[(3-hydroxy-3-phenylbutyl)amino]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 133495653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).