N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide

C20H17ClN4OS — CID 25347911

IUPACN-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2cccc(Cl)c2)sc1C(=O)N[C@@H](C)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H17ClN4OS/c1-11-17(27-20(23-11)13-6-5-7-14(21)10-13)19(26)22-12(2)18-24-15-8-3-4-9-16(15)25-18/h3-10,12H,1-2H3,(H,22,26)(H,24,25)/t12-/m0/s1
InChIKeyREBKXQIJQUISGP-LBPRGKRZSA-N
MW396.90 g/mol
LogP5.14
Rot. Bonds4

About N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide

N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 25347911) has the molecular formula C20H17ClN4OS and a molecular weight of 396.90 g/mol. Its IUPAC name is N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID25347911
Molecular FormulaC20H17ClN4OS
Molecular Weight396.90 g/mol
Exact Mass396.08
IUPAC NameN-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2cccc(Cl)c2)sc1C(=O)N[C@@H](C)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H17ClN4OS/c1-11-17(27-20(23-11)13-6-5-7-14(21)10-13)19(26)22-12(2)18-24-15-8-3-4-9-16(15)25-18/h3-10,12H,1-2H3,(H,22,26)(H,24,25)/t12-/m0/s1
InChIKeyREBKXQIJQUISGP-LBPRGKRZSA-N
XLogP5.14
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.90
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(1H-benzimidazol-2-yl)ethyl]-4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxamide
CID 18124194
2-(3-chlorophenyl)-4-methyl-N-[1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]-1,3-thiazole-5-carboxamide
CID 55736571
2-(3-chlorophenyl)-4-methyl-N-[3-(2-methylpropanoylamino)phenyl]-1,3-thiazole-5-carboxamide
CID 55609828
N-[1-(1H-benzimidazol-2-yl)ethyl]-5-chloro-2-fluorobenzamide
CID 17459446
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-4-chloro-2-fluorobenzamide
CID 25345385
N-[1-(1H-benzimidazol-2-yl)ethyl]-4-chloro-2-fluorobenzamide
CID 17458136
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-4-chlorobenzamide
CID 920428
N-[1-(1H-benzimidazol-2-yl)ethyl]-5-[(2-chlorobenzoyl)amino]-3-methylthiophene-2-carboxamide
CID 55826865
N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-2-methylpropanamide
CID 7060732
N-[1-(1H-benzimidazol-2-yl)ethyl]-5-bromo-4-methylthiophene-2-carboxamide
CID 79937377
N-[1-(1H-benzimidazol-2-yl)ethyl]-4-chloro-1H-pyrrole-2-carboxamide
CID 60674523
4-methyl-2-phenyl-N-[(1R)-1-phenylethyl]-1,3-thiazole-5-carboxamide
CID 9123977

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide (CID 25347911) is N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide is Cc1nc(-c2cccc(Cl)c2)sc1C(=O)N[C@@H](C)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is REBKXQIJQUISGP-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H17ClN4OS/c1-11-17(27-20(23-11)13-6-5-7-14(21)10-13)19(26)22-12(2)18-24-15-8-3-4-9-16(15)25-18/h3-10,12H,1-2H3,(H,22,26)(H,24,25)/t12-/m0/s1.
What are the key properties of N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide?
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 396.90 g/mol, XLogP of 5.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 25347911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).