(6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one

C29H32FN5O5S — CID 134457455

IUPAC(6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one
SMILESCOc1ccc(N2C(=O)CCC[C@H]2c2nc3cc(-c4c(C)noc4C)ccc3n2[C@@H]2CCN(S(C)(=O)=O)C2)cc1F
InChIInChI=1S/C29H32FN5O5S/c1-17-28(18(2)40-32-17)19-8-10-24-23(14-19)31-29(35(24)21-12-13-33(16-21)41(4,37)38)25-6-5-7-27(36)34(25)20-9-11-26(39-3)22(30)15-20/h8-11,14-15,21,25H,5-7,12-13,16H2,1-4H3/t21-,25+/m1/s1
InChIKeyIXWWSEVQKVTANB-BWKNWUBXSA-N
MW581.67 g/mol
LogP4.92
Rot. Bonds6

About (6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one

(6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one (PubChem CID 134457455) has the molecular formula C29H32FN5O5S and a molecular weight of 581.67 g/mol. Its IUPAC name is (6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one.

Molecular Properties

Compound Name(6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one
PubChem CID134457455
Molecular FormulaC29H32FN5O5S
Molecular Weight581.67 g/mol
Exact Mass581.21
IUPAC Name(6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one
SMILESCOc1ccc(N2C(=O)CCC[C@H]2c2nc3cc(-c4c(C)noc4C)ccc3n2[C@@H]2CCN(S(C)(=O)=O)C2)cc1F
InChIInChI=1S/C29H32FN5O5S/c1-17-28(18(2)40-32-17)19-8-10-24-23(14-19)31-29(35(24)21-12-13-33(16-21)41(4,37)38)25-6-5-7-27(36)34(25)20-9-11-26(39-3)22(30)15-20/h8-11,14-15,21,25H,5-7,12-13,16H2,1-4H3/t21-,25+/m1/s1
InChIKeyIXWWSEVQKVTANB-BWKNWUBXSA-N
XLogP4.92
TPSA110.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.67
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one?
The IUPAC name of (6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one (CID 134457455) is (6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one.
What is the SMILES notation for (6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one?
The canonical SMILES for (6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one is COc1ccc(N2C(=O)CCC[C@H]2c2nc3cc(-c4c(C)noc4C)ccc3n2[C@@H]2CCN(S(C)(=O)=O)C2)cc1F.
What is the InChIKey of (6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one?
The InChIKey is IXWWSEVQKVTANB-BWKNWUBXSA-N. The full InChI is InChI=1S/C29H32FN5O5S/c1-17-28(18(2)40-32-17)19-8-10-24-23(14-19)31-29(35(24)21-12-13-33(16-21)41(4,37)38)25-6-5-7-27(36)34(25)20-9-11-26(39-3)22(30)15-20/h8-11,14-15,21,25H,5-7,12-13,16H2,1-4H3/t21-,25+/m1/s1.
What are the key properties of (6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one?
(6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one has a molecular weight of 581.67 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one is sourced from PubChem (CID 134457455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).