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

C24H24N4OS — CID 118126987

IUPAC[2-(4,5-dimethyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
SMILESCc1nc(C(=O)N2CCCC2c2nc3c(C)c(C)ccc3[nH]2)c(-c2ccccc2)s1
InChIInChI=1S/C24H24N4OS/c1-14-11-12-18-20(15(14)2)27-23(26-18)19-10-7-13-28(19)24(29)21-22(30-16(3)25-21)17-8-5-4-6-9-17/h4-6,8-9,11-12,19H,7,10,13H2,1-3H3,(H,26,27)
InChIKeyHMLJRFOZFRUQGA-UHFFFAOYSA-N
MW416.55 g/mol
LogP5.59
Rot. Bonds3

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

[2-(4,5-dimethyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone (PubChem CID 118126987) has the molecular formula C24H24N4OS and a molecular weight of 416.55 g/mol. Its IUPAC name is [2-(4,5-dimethyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[2-(4,5-dimethyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
PubChem CID118126987
Molecular FormulaC24H24N4OS
Molecular Weight416.55 g/mol
Exact Mass416.17
IUPAC Name[2-(4,5-dimethyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
SMILESCc1nc(C(=O)N2CCCC2c2nc3c(C)c(C)ccc3[nH]2)c(-c2ccccc2)s1
InChIInChI=1S/C24H24N4OS/c1-14-11-12-18-20(15(14)2)27-23(26-18)19-10-7-13-28(19)24(29)21-22(30-16(3)25-21)17-8-5-4-6-9-17/h4-6,8-9,11-12,19H,7,10,13H2,1-3H3,(H,26,27)
InChIKeyHMLJRFOZFRUQGA-UHFFFAOYSA-N
XLogP5.59
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.55
LogP ≤ 55.59
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-(4,6-dimethyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
CID 72695494
[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-methylsulfanyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[2-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone
CID 72694787
[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-(6-methoxy-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 118127361
[(2R,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
CID 131737123
[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-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone
CID 118127168
[(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-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
[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
tert-butyl-[[(2S,3R)-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)piperidin-2-yl]methyl]carbamic acid
CID 141375809

Frequently Asked Questions

What is the IUPAC name of [2-(4,5-dimethyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [2-(4,5-dimethyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone (CID 118126987) is [2-(4,5-dimethyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [2-(4,5-dimethyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [2-(4,5-dimethyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone is Cc1nc(C(=O)N2CCCC2c2nc3c(C)c(C)ccc3[nH]2)c(-c2ccccc2)s1.
What is the InChIKey of [2-(4,5-dimethyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone?
The InChIKey is HMLJRFOZFRUQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4OS/c1-14-11-12-18-20(15(14)2)27-23(26-18)19-10-7-13-28(19)24(29)21-22(30-16(3)25-21)17-8-5-4-6-9-17/h4-6,8-9,11-12,19H,7,10,13H2,1-3H3,(H,26,27).
What are the key properties of [2-(4,5-dimethyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone?
[2-(4,5-dimethyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone has a molecular weight of 416.55 g/mol, XLogP of 5.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,5-dimethyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 118126987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).