4-chloro-2-[[(2R)-4-phenylbutan-2-yl]amino]-1,3-thiazole-5-carbonitrile

C14H14ClN3S — CID 7100783

IUPAC4-chloro-2-[[(2R)-4-phenylbutan-2-yl]amino]-1,3-thiazole-5-carbonitrile
SMILESC[C@H](CCc1ccccc1)Nc1nc(Cl)c(C#N)s1
InChIInChI=1S/C14H14ClN3S/c1-10(7-8-11-5-3-2-4-6-11)17-14-18-13(15)12(9-16)19-14/h2-6,10H,7-8H2,1H3,(H,17,18)/t10-/m1/s1
InChIKeyJDXVLDGVYSFHRX-SNVBAGLBSA-N
MW291.81 g/mol
LogP4.10
Rot. Bonds5

About 4-chloro-2-[[(2R)-4-phenylbutan-2-yl]amino]-1,3-thiazole-5-carbonitrile

4-chloro-2-[[(2R)-4-phenylbutan-2-yl]amino]-1,3-thiazole-5-carbonitrile (PubChem CID 7100783) has the molecular formula C14H14ClN3S and a molecular weight of 291.81 g/mol. Its IUPAC name is 4-chloro-2-[[(2R)-4-phenylbutan-2-yl]amino]-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-2-[[(2R)-4-phenylbutan-2-yl]amino]-1,3-thiazole-5-carbonitrile
PubChem CID7100783
Molecular FormulaC14H14ClN3S
Molecular Weight291.81 g/mol
Exact Mass291.06
IUPAC Name4-chloro-2-[[(2R)-4-phenylbutan-2-yl]amino]-1,3-thiazole-5-carbonitrile
SMILESC[C@H](CCc1ccccc1)Nc1nc(Cl)c(C#N)s1
InChIInChI=1S/C14H14ClN3S/c1-10(7-8-11-5-3-2-4-6-11)17-14-18-13(15)12(9-16)19-14/h2-6,10H,7-8H2,1H3,(H,17,18)/t10-/m1/s1
InChIKeyJDXVLDGVYSFHRX-SNVBAGLBSA-N
XLogP4.10
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.81
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-N-(4-phenylbutan-2-yl)-1,3-benzothiazol-2-amine
CID 79526366
3-amino-5-(4-phenylbutan-2-ylamino)thiophene-2,4-dicarbonitrile
CID 103508812
4-chloro-2-(1-thiophen-2-ylpropylamino)-1,3-thiazole-5-carbonitrile
CID 106595404
2-[(1-amino-3-methylbutan-2-yl)amino]-4-chloro-1,3-thiazole-5-carbonitrile
CID 106596046
2-(4-phenylbutan-2-ylamino)benzene-1,3-dicarbonitrile
CID 133498329
3-(4-phenylbutan-2-ylamino)pyridazine-4-carbonitrile
CID 80510445
3,4-dichloro-N-(4-phenylbutan-2-yl)aniline
CID 43110414
4-chloro-2-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-1,3-thiazole-5-carbonitrile
CID 106595407
N-(4-phenylbutan-2-yl)thiadiazol-5-amine
CID 107649389
7-methyl-2-(4-phenylbutan-2-ylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 42942791
2-bromo-4-[[(2S)-4-phenylbutan-2-yl]amino]pyridine-3-carbonitrile
CID 86696509
N-(4-phenylbutan-2-yl)-4-propan-2-ylaniline
CID 43107704

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[(2R)-4-phenylbutan-2-yl]amino]-1,3-thiazole-5-carbonitrile?
The IUPAC name of 4-chloro-2-[[(2R)-4-phenylbutan-2-yl]amino]-1,3-thiazole-5-carbonitrile (CID 7100783) is 4-chloro-2-[[(2R)-4-phenylbutan-2-yl]amino]-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 4-chloro-2-[[(2R)-4-phenylbutan-2-yl]amino]-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 4-chloro-2-[[(2R)-4-phenylbutan-2-yl]amino]-1,3-thiazole-5-carbonitrile is C[C@H](CCc1ccccc1)Nc1nc(Cl)c(C#N)s1.
What is the InChIKey of 4-chloro-2-[[(2R)-4-phenylbutan-2-yl]amino]-1,3-thiazole-5-carbonitrile?
The InChIKey is JDXVLDGVYSFHRX-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H14ClN3S/c1-10(7-8-11-5-3-2-4-6-11)17-14-18-13(15)12(9-16)19-14/h2-6,10H,7-8H2,1H3,(H,17,18)/t10-/m1/s1.
What are the key properties of 4-chloro-2-[[(2R)-4-phenylbutan-2-yl]amino]-1,3-thiazole-5-carbonitrile?
4-chloro-2-[[(2R)-4-phenylbutan-2-yl]amino]-1,3-thiazole-5-carbonitrile has a molecular weight of 291.81 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[(2R)-4-phenylbutan-2-yl]amino]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 7100783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).