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

C9H12ClN3OS — CID 133337969

IUPAC3-chloro-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1,2-thiazole-4-carbonitrile
SMILESCC(C)[C@@H](CO)Nc1snc(Cl)c1C#N
InChIInChI=1S/C9H12ClN3OS/c1-5(2)7(4-14)12-9-6(3-11)8(10)13-15-9/h5,7,12,14H,4H2,1-2H3/t7-/m1/s1
InChIKeyJFJHUBRWBOYKOQ-SSDOTTSWSA-N
MW245.73 g/mol
LogP2.10
Rot. Bonds4

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

3-chloro-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1,2-thiazole-4-carbonitrile (PubChem CID 133337969) has the molecular formula C9H12ClN3OS and a molecular weight of 245.73 g/mol. Its IUPAC name is 3-chloro-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1,2-thiazole-4-carbonitrile
PubChem CID133337969
Molecular FormulaC9H12ClN3OS
Molecular Weight245.73 g/mol
Exact Mass245.04
IUPAC Name3-chloro-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1,2-thiazole-4-carbonitrile
SMILESCC(C)[C@@H](CO)Nc1snc(Cl)c1C#N
InChIInChI=1S/C9H12ClN3OS/c1-5(2)7(4-14)12-9-6(3-11)8(10)13-15-9/h5,7,12,14H,4H2,1-2H3/t7-/m1/s1
InChIKeyJFJHUBRWBOYKOQ-SSDOTTSWSA-N
XLogP2.10
TPSA68.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.73
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-chloro-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1,2-thiazole-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-5-[[(2S)-1-hydroxypropan-2-yl]amino]-1,2-thiazole-4-carbonitrile
CID 130687983
3-chloro-5-(3-hydroxybutan-2-ylamino)-1,2-thiazole-4-carbonitrile
CID 130628670
3-chloro-5-[[(3S)-3-hydroxybutyl]amino]-1,2-thiazole-4-carbonitrile
CID 130646571
3-chloro-5-(2-methoxyethylamino)-1,2-thiazole-4-carbonitrile
CID 47214811
2-chloro-6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]benzonitrile
CID 79249961
3-chloro-5-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethylamino]-1,2-thiazole-4-carbonitrile
CID 47984132
N-(3-chloro-4-cyano-1,2-thiazol-5-yl)-2,2-dimethylpropanamide
CID 19433807
3-chloro-5-[[2-(dimethylamino)-2-methylpropyl]amino]-1,2-thiazole-4-carbonitrile
CID 133425145
3-chloro-5-[2-(diethylamino)ethylamino]-1,2-thiazole-4-carbonitrile
CID 133381321
2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-4,6-dimethylpyridine-3-carbonitrile
CID 79249172
3-chloro-5-(cyclopropylmethylamino)-1,2-thiazole-4-carbonitrile
CID 131159941
tert-butyl (2R)-2-[(3-chloro-4-cyano-1,2-thiazol-5-yl)amino]-3-phenylpropanoate
CID 133452942

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1,2-thiazole-4-carbonitrile (CID 133337969) is 3-chloro-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1,2-thiazole-4-carbonitrile is CC(C)[C@@H](CO)Nc1snc(Cl)c1C#N.
What is the InChIKey of 3-chloro-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1,2-thiazole-4-carbonitrile?
The InChIKey is JFJHUBRWBOYKOQ-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H12ClN3OS/c1-5(2)7(4-14)12-9-6(3-11)8(10)13-15-9/h5,7,12,14H,4H2,1-2H3/t7-/m1/s1.
What are the key properties of 3-chloro-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1,2-thiazole-4-carbonitrile?
3-chloro-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1,2-thiazole-4-carbonitrile has a molecular weight of 245.73 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 133337969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).