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

C30H26ClFN4OS — CID 118126990

IUPAC[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
SMILESCc1cccc(-c2nc(C(=O)N3CCC[C@@]3(C)c3nc4c(C)c(Cl)ccc4[nH]3)c(-c3ccc(F)cc3)s2)c1
InChIInChI=1S/C30H26ClFN4OS/c1-17-6-4-7-20(16-17)27-34-25(26(38-27)19-8-10-21(32)11-9-19)28(37)36-15-5-14-30(36,3)29-33-23-13-12-22(31)18(2)24(23)35-29/h4,6-13,16H,5,14-15H2,1-3H3,(H,33,35)/t30-/m0/s1
InChIKeyOJTYBORBGLUMDO-PMERELPUSA-N
MW545.08 g/mol
LogP7.91
Rot. Bonds4

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

[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-(3-methylphenyl)-1,3-thiazol-4-yl]methanone (PubChem CID 118126990) has the molecular formula C30H26ClFN4OS and a molecular weight of 545.08 g/mol. Its IUPAC name is [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-(3-methylphenyl)-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
PubChem CID118126990
Molecular FormulaC30H26ClFN4OS
Molecular Weight545.08 g/mol
Exact Mass544.15
IUPAC Name[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
SMILESCc1cccc(-c2nc(C(=O)N3CCC[C@@]3(C)c3nc4c(C)c(Cl)ccc4[nH]3)c(-c3ccc(F)cc3)s2)c1
InChIInChI=1S/C30H26ClFN4OS/c1-17-6-4-7-20(16-17)27-34-25(26(38-27)19-8-10-21(32)11-9-19)28(37)36-15-5-14-30(36,3)29-33-23-13-12-22(31)18(2)24(23)35-29/h4,6-13,16H,5,14-15H2,1-3H3,(H,33,35)/t30-/m0/s1
InChIKeyOJTYBORBGLUMDO-PMERELPUSA-N
XLogP7.91
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.08
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-(3-methylphenyl)-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-(3-methylphenyl)-1,3-thiazol-4-yl]methanone (CID 118126990) is [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-(3-methylphenyl)-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-(3-methylphenyl)-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-(3-methylphenyl)-1,3-thiazol-4-yl]methanone is Cc1cccc(-c2nc(C(=O)N3CCC[C@@]3(C)c3nc4c(C)c(Cl)ccc4[nH]3)c(-c3ccc(F)cc3)s2)c1.
What is the InChIKey of [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-(3-methylphenyl)-1,3-thiazol-4-yl]methanone?
The InChIKey is OJTYBORBGLUMDO-PMERELPUSA-N. The full InChI is InChI=1S/C30H26ClFN4OS/c1-17-6-4-7-20(16-17)27-34-25(26(38-27)19-8-10-21(32)11-9-19)28(37)36-15-5-14-30(36,3)29-33-23-13-12-22(31)18(2)24(23)35-29/h4,6-13,16H,5,14-15H2,1-3H3,(H,33,35)/t30-/m0/s1.
What are the key properties of [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-(3-methylphenyl)-1,3-thiazol-4-yl]methanone?
[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-(3-methylphenyl)-1,3-thiazol-4-yl]methanone has a molecular weight of 545.08 g/mol, XLogP of 7.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-(3-methylphenyl)-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 118126990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).