N-[(3R)-3-cyanothiolan-3-yl]-2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide

C18H19N3OS2 — CID 95263458

IUPACN-[(3R)-3-cyanothiolan-3-yl]-2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ccc(-c2nc(C)c(C(=O)N[C@@]3(C#N)CCSC3)s2)c(C)c1
InChIInChI=1S/C18H19N3OS2/c1-11-4-5-14(12(2)8-11)17-20-13(3)15(24-17)16(22)21-18(9-19)6-7-23-10-18/h4-5,8H,6-7,10H2,1-3H3,(H,21,22)/t18-/m1/s1
InChIKeyALCOIJJLFPJZNH-GOSISDBHSA-N
MW357.50 g/mol
LogP3.86
Rot. Bonds3

About N-[(3R)-3-cyanothiolan-3-yl]-2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide

N-[(3R)-3-cyanothiolan-3-yl]-2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 95263458) has the molecular formula C18H19N3OS2 and a molecular weight of 357.50 g/mol. Its IUPAC name is N-[(3R)-3-cyanothiolan-3-yl]-2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R)-3-cyanothiolan-3-yl]-2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID95263458
Molecular FormulaC18H19N3OS2
Molecular Weight357.50 g/mol
Exact Mass357.10
IUPAC NameN-[(3R)-3-cyanothiolan-3-yl]-2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ccc(-c2nc(C)c(C(=O)N[C@@]3(C#N)CCSC3)s2)c(C)c1
InChIInChI=1S/C18H19N3OS2/c1-11-4-5-14(12(2)8-11)17-20-13(3)15(24-17)16(22)21-18(9-19)6-7-23-10-18/h4-5,8H,6-7,10H2,1-3H3,(H,21,22)/t18-/m1/s1
InChIKeyALCOIJJLFPJZNH-GOSISDBHSA-N
XLogP3.86
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-cyanothiolan-3-yl)-2-cyclopentyl-4-methyl-1,3-thiazole-5-carboxamide
CID 71994980
N-(3-cyanothiolan-3-yl)-2-fluoro-4-methylbenzamide
CID 79788302
3-bromo-N-[(3R)-3-cyanothiolan-3-yl]-4-methylbenzamide
CID 96522685
2-(2,4-dimethylphenyl)-N-(4-hydroxy-2-methylpentyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 111447016
N-[cyano-(2,4-difluorophenyl)methyl]-2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 56584644
2-(2,4-dimethylphenyl)-4-methyl-N-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-5-carboxamide
CID 51098584
N-[(3S)-3-cyanothiolan-3-yl]-3,4,7-trimethyl-1-benzofuran-2-carboxamide
CID 95305350
2-(2,4-dimethylphenyl)-4-methyl-N-(1H-pyrazol-5-ylmethyl)-1,3-thiazole-5-carboxamide
CID 51098576
N-(1-cyanocyclobutyl)-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 56822008
2,6-dichloro-N-(3-cyanothiolan-3-yl)pyridine-3-carboxamide
CID 103772029
2-(2,4-dimethylphenyl)-N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 49065917
N-[(3R)-3-cyanothiolan-3-yl]-1-(2-methoxy-5-methylphenyl)pyrazole-3-carboxamide
CID 95239426

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-cyanothiolan-3-yl]-2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(3R)-3-cyanothiolan-3-yl]-2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide (CID 95263458) is N-[(3R)-3-cyanothiolan-3-yl]-2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(3R)-3-cyanothiolan-3-yl]-2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(3R)-3-cyanothiolan-3-yl]-2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide is Cc1ccc(-c2nc(C)c(C(=O)N[C@@]3(C#N)CCSC3)s2)c(C)c1.
What is the InChIKey of N-[(3R)-3-cyanothiolan-3-yl]-2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is ALCOIJJLFPJZNH-GOSISDBHSA-N. The full InChI is InChI=1S/C18H19N3OS2/c1-11-4-5-14(12(2)8-11)17-20-13(3)15(24-17)16(22)21-18(9-19)6-7-23-10-18/h4-5,8H,6-7,10H2,1-3H3,(H,21,22)/t18-/m1/s1.
What are the key properties of N-[(3R)-3-cyanothiolan-3-yl]-2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide?
N-[(3R)-3-cyanothiolan-3-yl]-2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 357.50 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-3-cyanothiolan-3-yl]-2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 95263458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).