[(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-(4-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone

C24H22Cl2N4OS — CID 118127569

IUPAC[(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-(4-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCc1nc(C(=O)N2CC[C@H](C)[C@H]2c2nc3cc(Cl)c(C)cc3[nH]2)c(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C24H22Cl2N4OS/c1-12-8-9-30(21(12)23-28-18-10-13(2)17(26)11-19(18)29-23)24(31)20-22(32-14(3)27-20)15-4-6-16(25)7-5-15/h4-7,10-12,21H,8-9H2,1-3H3,(H,28,29)/t12-,21-/m0/s1
InChIKeyVMTXFIPTHBQSRT-QKVFXAPYSA-N
MW485.44 g/mol
LogP6.83
Rot. Bonds3

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

[(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-(4-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (PubChem CID 118127569) has the molecular formula C24H22Cl2N4OS and a molecular weight of 485.44 g/mol. Its IUPAC name is [(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-(4-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-(4-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
PubChem CID118127569
Molecular FormulaC24H22Cl2N4OS
Molecular Weight485.44 g/mol
Exact Mass484.09
IUPAC Name[(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-(4-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCc1nc(C(=O)N2CC[C@H](C)[C@H]2c2nc3cc(Cl)c(C)cc3[nH]2)c(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C24H22Cl2N4OS/c1-12-8-9-30(21(12)23-28-18-10-13(2)17(26)11-19(18)29-23)24(31)20-22(32-14(3)27-20)15-4-6-16(25)7-5-15/h4-7,10-12,21H,8-9H2,1-3H3,(H,28,29)/t12-,21-/m0/s1
InChIKeyVMTXFIPTHBQSRT-QKVFXAPYSA-N
XLogP6.83
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.44
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]-[(2S,3S)-3-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
CID 118128181
[(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-(4-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 118127084
[5-(2-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S,3S)-3-methyl-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
CID 118128228
[2-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 118127361
[5-(3,4-dimethylphenyl)-2-methyl-1,3-thiazol-4-yl]-[4-methylidene-2-(6-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
CID 118127921
[2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 118128213
5-chloro-2-[[6-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-azaspiro[2.5]octan-7-yl]-methylamino]benzoic acid
CID 66883701
[5-(3-bromo-4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone
CID 118127984
[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[2-(4,6-dimethyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
CID 72695494
[2-(4,5-dimethyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
CID 118126987
[2-(aminomethyl)-1,3-thiazolidin-3-yl]-[5-(3,4-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 67262628
[1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]azetidin-2-yl]methylcarbamic acid
CID 140553017

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-(4-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-(4-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (CID 118127569) is [(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-(4-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-(4-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-(4-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is Cc1nc(C(=O)N2CC[C@H](C)[C@H]2c2nc3cc(Cl)c(C)cc3[nH]2)c(-c2ccc(Cl)cc2)s1.
What is the InChIKey of [(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-(4-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The InChIKey is VMTXFIPTHBQSRT-QKVFXAPYSA-N. The full InChI is InChI=1S/C24H22Cl2N4OS/c1-12-8-9-30(21(12)23-28-18-10-13(2)17(26)11-19(18)29-23)24(31)20-22(32-14(3)27-20)15-4-6-16(25)7-5-15/h4-7,10-12,21H,8-9H2,1-3H3,(H,28,29)/t12-,21-/m0/s1.
What are the key properties of [(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-(4-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
[(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-(4-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone has a molecular weight of 485.44 g/mol, XLogP of 6.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methylpyrrolidin-1-yl]-[5-(4-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 118127569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).