[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-(4,6-dimethyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone

C24H23ClN4OS — CID 72695494

IUPAC[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-(4,6-dimethyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
SMILESCc1cc(C)c2nc(C3CCCN3C(=O)c3nc(C)sc3-c3cccc(Cl)c3)[nH]c2c1
InChIInChI=1S/C24H23ClN4OS/c1-13-10-14(2)20-18(11-13)27-23(28-20)19-8-5-9-29(19)24(30)21-22(31-15(3)26-21)16-6-4-7-17(25)12-16/h4,6-7,10-12,19H,5,8-9H2,1-3H3,(H,27,28)
InChIKeyXRGADJRSFBQWLA-UHFFFAOYSA-N
MW451.00 g/mol
LogP6.24
Rot. Bonds3

About [5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-(4,6-dimethyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone

[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-(4,6-dimethyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone (PubChem CID 72695494) has the molecular formula C24H23ClN4OS and a molecular weight of 451.00 g/mol. Its IUPAC name is [5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-(4,6-dimethyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-(4,6-dimethyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
PubChem CID72695494
Molecular FormulaC24H23ClN4OS
Molecular Weight451.00 g/mol
Exact Mass450.13
IUPAC Name[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-(4,6-dimethyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
SMILESCc1cc(C)c2nc(C3CCCN3C(=O)c3nc(C)sc3-c3cccc(Cl)c3)[nH]c2c1
InChIInChI=1S/C24H23ClN4OS/c1-13-10-14(2)20-18(11-13)27-23(28-20)19-8-5-9-29(19)24(30)21-22(31-15(3)26-21)16-6-4-7-17(25)12-16/h4,6-7,10-12,19H,5,8-9H2,1-3H3,(H,27,28)
InChIKeyXRGADJRSFBQWLA-UHFFFAOYSA-N
XLogP6.24
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.00
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
CID 118127507
[2-(4,5-dimethyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
CID 118126987
[(2S)-2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone
CID 72694787
[5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(4-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
CID 118127822
[(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 72695300
2-[5-(3-chlorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 67411286
[2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 118127361
[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]-[(2S)-2-[3-[2-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]methanone
CID 118355206
5-(3-chlorophenyl)-2-methyl-1,3-thiazole-4-carboxylic acid
CID 53271192
5-chloro-3-[(2S)-2-(4-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 95189791
[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone
CID 118127168
[2-(4-bromo-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 118127814

Frequently Asked Questions

What is the IUPAC name of [5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-(4,6-dimethyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-(4,6-dimethyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone (CID 72695494) is [5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-(4,6-dimethyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-(4,6-dimethyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-(4,6-dimethyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone is Cc1cc(C)c2nc(C3CCCN3C(=O)c3nc(C)sc3-c3cccc(Cl)c3)[nH]c2c1.
What is the InChIKey of [5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-(4,6-dimethyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone?
The InChIKey is XRGADJRSFBQWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4OS/c1-13-10-14(2)20-18(11-13)27-23(28-20)19-8-5-9-29(19)24(30)21-22(31-15(3)26-21)16-6-4-7-17(25)12-16/h4,6-7,10-12,19H,5,8-9H2,1-3H3,(H,27,28).
What are the key properties of [5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-(4,6-dimethyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone?
[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-(4,6-dimethyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone has a molecular weight of 451.00 g/mol, XLogP of 6.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-(4,6-dimethyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 72695494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).