N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carboxamide

C21H20ClN5OS — CID 25324293

IUPACN-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carboxamide
SMILESCc1nc(-c2cc(C(=O)N[C@@H](c3ccc(Cl)cc3)c3nccn3C)n(C)c2)cs1
InChIInChI=1S/C21H20ClN5OS/c1-13-24-17(12-29-13)15-10-18(27(3)11-15)21(28)25-19(20-23-8-9-26(20)2)14-4-6-16(22)7-5-14/h4-12,19H,1-3H3,(H,25,28)/t19-/m0/s1
InChIKeyCITFEESEIMVEMH-IBGZPJMESA-N
MW425.95 g/mol
LogP4.36
Rot. Bonds5

About N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carboxamide

N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carboxamide (PubChem CID 25324293) has the molecular formula C21H20ClN5OS and a molecular weight of 425.95 g/mol. Its IUPAC name is N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carboxamide
PubChem CID25324293
Molecular FormulaC21H20ClN5OS
Molecular Weight425.95 g/mol
Exact Mass425.11
IUPAC NameN-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carboxamide
SMILESCc1nc(-c2cc(C(=O)N[C@@H](c3ccc(Cl)cc3)c3nccn3C)n(C)c2)cs1
InChIInChI=1S/C21H20ClN5OS/c1-13-24-17(12-29-13)15-10-18(27(3)11-15)21(28)25-19(20-23-8-9-26(20)2)14-4-6-16(22)7-5-14/h4-12,19H,1-3H3,(H,25,28)/t19-/m0/s1
InChIKeyCITFEESEIMVEMH-IBGZPJMESA-N
XLogP4.36
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.95
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carboxamide
CID 42922934
N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide
CID 25350098
N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 51559087
5-chloro-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]thiophene-2-carboxamide
CID 25344825
N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-4-phenylbenzamide
CID 27034422
N-(1-hydroxy-3-methylbutan-2-yl)-1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carboxamide
CID 79249351
N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 43013985
N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3,4-diethoxybenzamide
CID 27034467
N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-5-fluoro-1-benzothiophene-2-carboxamide
CID 24532879
2-(4-chlorophenyl)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 9247935
N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide
CID 51645392
(2R)-2-amino-N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide;hydrochloride
CID 119273847

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carboxamide?
The IUPAC name of N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carboxamide (CID 25324293) is N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carboxamide.
What is the SMILES notation for N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carboxamide?
The canonical SMILES for N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carboxamide is Cc1nc(-c2cc(C(=O)N[C@@H](c3ccc(Cl)cc3)c3nccn3C)n(C)c2)cs1.
What is the InChIKey of N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carboxamide?
The InChIKey is CITFEESEIMVEMH-IBGZPJMESA-N. The full InChI is InChI=1S/C21H20ClN5OS/c1-13-24-17(12-29-13)15-10-18(27(3)11-15)21(28)25-19(20-23-8-9-26(20)2)14-4-6-16(22)7-5-14/h4-12,19H,1-3H3,(H,25,28)/t19-/m0/s1.
What are the key properties of N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carboxamide?
N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carboxamide has a molecular weight of 425.95 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carboxamide is sourced from PubChem (CID 25324293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).