2-chloro-4-[cyclohexylmethyl-[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]benzonitrile

C22H25ClN4OS — CID 143704619

IUPAC2-chloro-4-[cyclohexylmethyl-[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]benzonitrile
SMILESN#Cc1ccc(N(CC2CCCCC2)[C@H]2CCN(C(=O)c3cscn3)C2)cc1Cl
InChIInChI=1S/C22H25ClN4OS/c23-20-10-18(7-6-17(20)11-24)27(12-16-4-2-1-3-5-16)19-8-9-26(13-19)22(28)21-14-29-15-25-21/h6-7,10,14-16,19H,1-5,8-9,12-13H2/t19-/m0/s1
InChIKeyILTUKKZVALTMPK-IBGZPJMESA-N
MW428.99 g/mol
LogP4.97
Rot. Bonds5

About 2-chloro-4-[cyclohexylmethyl-[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]benzonitrile

2-chloro-4-[cyclohexylmethyl-[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]benzonitrile (PubChem CID 143704619) has the molecular formula C22H25ClN4OS and a molecular weight of 428.99 g/mol. Its IUPAC name is 2-chloro-4-[cyclohexylmethyl-[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[cyclohexylmethyl-[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]benzonitrile
PubChem CID143704619
Molecular FormulaC22H25ClN4OS
Molecular Weight428.99 g/mol
Exact Mass428.14
IUPAC Name2-chloro-4-[cyclohexylmethyl-[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]benzonitrile
SMILESN#Cc1ccc(N(CC2CCCCC2)[C@H]2CCN(C(=O)c3cscn3)C2)cc1Cl
InChIInChI=1S/C22H25ClN4OS/c23-20-10-18(7-6-17(20)11-24)27(12-16-4-2-1-3-5-16)19-8-9-26(13-19)22(28)21-14-29-15-25-21/h6-7,10,14-16,19H,1-5,8-9,12-13H2/t19-/m0/s1
InChIKeyILTUKKZVALTMPK-IBGZPJMESA-N
XLogP4.97
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.99
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-4-[cyclohexylmethyl-[(3S)-1-(5-methyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]amino]benzonitrile
CID 71091549
(3S)-3-[3-chloro-4-cyano-N-(cyclopentylmethyl)anilino]pyrrolidine-1-carboxylic acid
CID 68802581
2-chloro-4-[cyclohexylmethyl-[(3S)-1-(3,5-difluorobenzoyl)pyrrolidin-3-yl]amino]benzonitrile
CID 143704005
2-chloro-4-[cyclohexylmethyl-[(3S)-1-[(2R)-2-hydroxypropanoyl]pyrrolidin-3-yl]amino]benzonitrile
CID 24990489
2-chloro-4-[cyclobutylmethyl-(1-methylpyrrolidin-3-yl)amino]benzonitrile;cyclopropanecarbaldehyde
CID 143704263
2-chloro-4-methylbenzonitrile;2-ethyl-1,4-difluorobenzene;(3-methylpyrrolidin-1-yl)-(1,3-thiazol-4-yl)methanone
CID 143704459
2-chloro-4-methylbenzonitrile;2-ethyl-4-fluoro-1-methylbenzene;[(3S)-3-methylpyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 143704109
2-chloro-4-[(2-chlorophenyl)methyl-[1-(3-fluorobenzoyl)pyrrolidin-3-yl]amino]benzonitrile
CID 68802707
1-[3-[4-amino-3-chloro-N-(cyclobutylmethyl)anilino]pyrrolidin-1-yl]ethanone
CID 89265747
2-chloro-4-[[1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-(3-methylbutyl)amino]benzonitrile
CID 143704111
2-chloro-4-[cyclopentylmethyl(methyl)amino]benzonitrile
CID 63657360
2-chloro-4-[[(3S)-1-(4-fluoro-3-methylbenzoyl)pyrrolidin-3-yl]-[(2-fluorophenyl)methyl]amino]benzonitrile
CID 143704146

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[cyclohexylmethyl-[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[cyclohexylmethyl-[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]benzonitrile (CID 143704619) is 2-chloro-4-[cyclohexylmethyl-[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[cyclohexylmethyl-[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[cyclohexylmethyl-[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]benzonitrile is N#Cc1ccc(N(CC2CCCCC2)[C@H]2CCN(C(=O)c3cscn3)C2)cc1Cl.
What is the InChIKey of 2-chloro-4-[cyclohexylmethyl-[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]benzonitrile?
The InChIKey is ILTUKKZVALTMPK-IBGZPJMESA-N. The full InChI is InChI=1S/C22H25ClN4OS/c23-20-10-18(7-6-17(20)11-24)27(12-16-4-2-1-3-5-16)19-8-9-26(13-19)22(28)21-14-29-15-25-21/h6-7,10,14-16,19H,1-5,8-9,12-13H2/t19-/m0/s1.
What are the key properties of 2-chloro-4-[cyclohexylmethyl-[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]benzonitrile?
2-chloro-4-[cyclohexylmethyl-[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]benzonitrile has a molecular weight of 428.99 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[cyclohexylmethyl-[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]benzonitrile is sourced from PubChem (CID 143704619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).