(5S)-1-(4-chloro-3-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-oxothian-4-yl)benzimidazol-2-yl]pyrrolidin-2-one

C27H26ClFN4O3S — CID 134457832

IUPAC(5S)-1-(4-chloro-3-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-oxothian-4-yl)benzimidazol-2-yl]pyrrolidin-2-one
SMILESCc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCC(=O)N1c1ccc(Cl)c(F)c1)n2C1CCS(=O)CC1
InChIInChI=1S/C27H26ClFN4O3S/c1-15-26(16(2)36-31-15)17-3-6-23-22(13-17)30-27(33(23)18-9-11-37(35)12-10-18)24-7-8-25(34)32(24)19-4-5-20(28)21(29)14-19/h3-6,13-14,18,24H,7-12H2,1-2H3/t18?,24-,37?/m0/s1
InChIKeyYLCDXBYDNZGCFZ-KNSPCQAKSA-N
MW541.05 g/mol
LogP6.05
Rot. Bonds4

About (5S)-1-(4-chloro-3-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-oxothian-4-yl)benzimidazol-2-yl]pyrrolidin-2-one

(5S)-1-(4-chloro-3-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-oxothian-4-yl)benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 134457832) has the molecular formula C27H26ClFN4O3S and a molecular weight of 541.05 g/mol. Its IUPAC name is (5S)-1-(4-chloro-3-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-oxothian-4-yl)benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-1-(4-chloro-3-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-oxothian-4-yl)benzimidazol-2-yl]pyrrolidin-2-one
PubChem CID134457832
Molecular FormulaC27H26ClFN4O3S
Molecular Weight541.05 g/mol
Exact Mass540.14
IUPAC Name(5S)-1-(4-chloro-3-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-oxothian-4-yl)benzimidazol-2-yl]pyrrolidin-2-one
SMILESCc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCC(=O)N1c1ccc(Cl)c(F)c1)n2C1CCS(=O)CC1
InChIInChI=1S/C27H26ClFN4O3S/c1-15-26(16(2)36-31-15)17-3-6-23-22(13-17)30-27(33(23)18-9-11-37(35)12-10-18)24-7-8-25(34)32(24)19-4-5-20(28)21(29)14-19/h3-6,13-14,18,24H,7-12H2,1-2H3/t18?,24-,37?/m0/s1
InChIKeyYLCDXBYDNZGCFZ-KNSPCQAKSA-N
XLogP6.05
TPSA81.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.05
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5S)-1-(4-chloro-3-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-oxothian-4-yl)benzimidazol-2-yl]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5S)-1-(4-chloro-3-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 134457181
1-(4-chloro-3-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxy-4-methylcyclohexyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 154948593
(5S)-1-(4-chloro-3-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R,3R)-3-methoxycyclopentyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 134457333
1-(4-chloro-3-fluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxy-4-methylcyclohexyl)benzimidazol-2-yl]piperidin-2-one
CID 154948610
(6S)-6-[1-cyclobutyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-dichlorophenyl)piperidin-2-one
CID 134457535
[4-[2-[1-(3,4-difluorophenyl)-5-oxopyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclohexyl] acetate
CID 154948436
(5S)-1-(3,4-dichlorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one
CID 134457334
3-[2-[1-(3,4-difluorophenyl)-5-oxopyrrolidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclobutane-1-carboxylic acid
CID 154948550
5-[1-(1-acetylpyrrolidin-3-yl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3,4-difluorophenyl)pyrrolidin-2-one
CID 154948428
(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-methyloxan-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one
CID 147301256
(5S)-1-(2,3-dihydro-1-benzofuran-5-yl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-oxothian-3-yl)benzimidazol-2-yl]pyrrolidin-2-one
CID 134457464
(5S)-1-(3-chloro-4-methoxyphenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-methylsulfinylpiperidin-4-yl)benzimidazol-2-yl]pyrrolidin-2-one;ethane
CID 142331114

Frequently Asked Questions

What is the IUPAC name of (5S)-1-(4-chloro-3-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-oxothian-4-yl)benzimidazol-2-yl]pyrrolidin-2-one?
The IUPAC name of (5S)-1-(4-chloro-3-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-oxothian-4-yl)benzimidazol-2-yl]pyrrolidin-2-one (CID 134457832) is (5S)-1-(4-chloro-3-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-oxothian-4-yl)benzimidazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-1-(4-chloro-3-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-oxothian-4-yl)benzimidazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for (5S)-1-(4-chloro-3-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-oxothian-4-yl)benzimidazol-2-yl]pyrrolidin-2-one is Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCC(=O)N1c1ccc(Cl)c(F)c1)n2C1CCS(=O)CC1.
What is the InChIKey of (5S)-1-(4-chloro-3-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-oxothian-4-yl)benzimidazol-2-yl]pyrrolidin-2-one?
The InChIKey is YLCDXBYDNZGCFZ-KNSPCQAKSA-N. The full InChI is InChI=1S/C27H26ClFN4O3S/c1-15-26(16(2)36-31-15)17-3-6-23-22(13-17)30-27(33(23)18-9-11-37(35)12-10-18)24-7-8-25(34)32(24)19-4-5-20(28)21(29)14-19/h3-6,13-14,18,24H,7-12H2,1-2H3/t18?,24-,37?/m0/s1.
What are the key properties of (5S)-1-(4-chloro-3-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-oxothian-4-yl)benzimidazol-2-yl]pyrrolidin-2-one?
(5S)-1-(4-chloro-3-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-oxothian-4-yl)benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 541.05 g/mol, XLogP of 6.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-(4-chloro-3-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-oxothian-4-yl)benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 134457832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).