[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(1,4-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]methanone

C25H25ClN4OS — CID 118127851

IUPAC[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(1,4-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]methanone
SMILESCc1nc(C(=O)N2CCC[C@@]2(C)c2nc3c(C)cccc3n2C)c(-c2cccc(Cl)c2)s1
InChIInChI=1S/C25H25ClN4OS/c1-15-8-5-11-19-20(15)28-24(29(19)4)25(3)12-7-13-30(25)23(31)21-22(32-16(2)27-21)17-9-6-10-18(26)14-17/h5-6,8-11,14H,7,12-13H2,1-4H3/t25-/m0/s1
InChIKeyXBQYXXMJHBIJHN-VWLOTQADSA-N
MW465.02 g/mol
LogP6.12
Rot. Bonds3

About [5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(1,4-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]methanone

[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(1,4-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]methanone (PubChem CID 118127851) has the molecular formula C25H25ClN4OS and a molecular weight of 465.02 g/mol. Its IUPAC name is [5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(1,4-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(1,4-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]methanone
PubChem CID118127851
Molecular FormulaC25H25ClN4OS
Molecular Weight465.02 g/mol
Exact Mass464.14
IUPAC Name[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(1,4-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]methanone
SMILESCc1nc(C(=O)N2CCC[C@@]2(C)c2nc3c(C)cccc3n2C)c(-c2cccc(Cl)c2)s1
InChIInChI=1S/C25H25ClN4OS/c1-15-8-5-11-19-20(15)28-24(29(19)4)25(3)12-7-13-30(25)23(31)21-22(32-16(2)27-21)17-9-6-10-18(26)14-17/h5-6,8-11,14H,7,12-13H2,1-4H3/t25-/m0/s1
InChIKeyXBQYXXMJHBIJHN-VWLOTQADSA-N
XLogP6.12
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.02
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(1,4-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]methanone?
The IUPAC name of [5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(1,4-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]methanone (CID 118127851) is [5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(1,4-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(1,4-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]methanone?
The canonical SMILES for [5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(1,4-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]methanone is Cc1nc(C(=O)N2CCC[C@@]2(C)c2nc3c(C)cccc3n2C)c(-c2cccc(Cl)c2)s1.
What is the InChIKey of [5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(1,4-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]methanone?
The InChIKey is XBQYXXMJHBIJHN-VWLOTQADSA-N. The full InChI is InChI=1S/C25H25ClN4OS/c1-15-8-5-11-19-20(15)28-24(29(19)4)25(3)12-7-13-30(25)23(31)21-22(32-16(2)27-21)17-9-6-10-18(26)14-17/h5-6,8-11,14H,7,12-13H2,1-4H3/t25-/m0/s1.
What are the key properties of [5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(1,4-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]methanone?
[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(1,4-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]methanone has a molecular weight of 465.02 g/mol, XLogP of 6.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-(1,4-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 118127851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).