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

C27H22ClFN4O2S — CID 175251505

IUPAC(5S)-1-(3-chloro-5-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2H-thiopyran-4-yl)benzimidazol-2-yl]pyrrolidin-2-one
SMILESCc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCC(=O)N1c1cc(F)cc(Cl)c1)n2C1=CCSC=C1
InChIInChI=1S/C27H22ClFN4O2S/c1-15-26(16(2)35-31-15)17-3-4-23-22(11-17)30-27(33(23)20-7-9-36-10-8-20)24-5-6-25(34)32(24)21-13-18(28)12-19(29)14-21/h3-4,7-9,11-14,24H,5-6,10H2,1-2H3/t24-/m0/s1
InChIKeyNBTRHJUBILRUNO-DEOSSOPVSA-N
MW521.02 g/mol
LogP7.07
Rot. Bonds4

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

(5S)-1-(3-chloro-5-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2H-thiopyran-4-yl)benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 175251505) has the molecular formula C27H22ClFN4O2S and a molecular weight of 521.02 g/mol. Its IUPAC name is (5S)-1-(3-chloro-5-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2H-thiopyran-4-yl)benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-1-(3-chloro-5-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2H-thiopyran-4-yl)benzimidazol-2-yl]pyrrolidin-2-one
PubChem CID175251505
Molecular FormulaC27H22ClFN4O2S
Molecular Weight521.02 g/mol
Exact Mass520.11
IUPAC Name(5S)-1-(3-chloro-5-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2H-thiopyran-4-yl)benzimidazol-2-yl]pyrrolidin-2-one
SMILESCc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCC(=O)N1c1cc(F)cc(Cl)c1)n2C1=CCSC=C1
InChIInChI=1S/C27H22ClFN4O2S/c1-15-26(16(2)35-31-15)17-3-4-23-22(11-17)30-27(33(23)20-7-9-36-10-8-20)24-5-6-25(34)32(24)21-13-18(28)12-19(29)14-21/h3-4,7-9,11-14,24H,5-6,10H2,1-2H3/t24-/m0/s1
InChIKeyNBTRHJUBILRUNO-DEOSSOPVSA-N
XLogP7.07
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.02
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5S)-1-(3-chloro-5-fluorophenyl)-5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-2-yl]pyrrolidin-2-one
CID 134457475
(5R)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(3-fluorophenyl)pyrrolidin-2-one
CID 134457404
(5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-oxopropyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 142331181
(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
3-[(2S)-2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-5-oxopyrrolidin-1-yl]-5-fluorobenzonitrile
CID 134457305
(6S)-1-(3,4-difluorophenyl)-6-[1-[4-(dimethylamino)-3-fluorophenyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]piperidin-2-one
CID 167061450
4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]benzamide
CID 167061937
(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
(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
(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
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
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

Frequently Asked Questions

What is the IUPAC name of (5S)-1-(3-chloro-5-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2H-thiopyran-4-yl)benzimidazol-2-yl]pyrrolidin-2-one?
The IUPAC name of (5S)-1-(3-chloro-5-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2H-thiopyran-4-yl)benzimidazol-2-yl]pyrrolidin-2-one (CID 175251505) is (5S)-1-(3-chloro-5-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2H-thiopyran-4-yl)benzimidazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-1-(3-chloro-5-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2H-thiopyran-4-yl)benzimidazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for (5S)-1-(3-chloro-5-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2H-thiopyran-4-yl)benzimidazol-2-yl]pyrrolidin-2-one is Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCC(=O)N1c1cc(F)cc(Cl)c1)n2C1=CCSC=C1.
What is the InChIKey of (5S)-1-(3-chloro-5-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2H-thiopyran-4-yl)benzimidazol-2-yl]pyrrolidin-2-one?
The InChIKey is NBTRHJUBILRUNO-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H22ClFN4O2S/c1-15-26(16(2)35-31-15)17-3-4-23-22(11-17)30-27(33(23)20-7-9-36-10-8-20)24-5-6-25(34)32(24)21-13-18(28)12-19(29)14-21/h3-4,7-9,11-14,24H,5-6,10H2,1-2H3/t24-/m0/s1.
What are the key properties of (5S)-1-(3-chloro-5-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2H-thiopyran-4-yl)benzimidazol-2-yl]pyrrolidin-2-one?
(5S)-1-(3-chloro-5-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2H-thiopyran-4-yl)benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 521.02 g/mol, XLogP of 7.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-(3-chloro-5-fluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2H-thiopyran-4-yl)benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 175251505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).