(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

C31H38ClN5O4S — CID 142331114

About (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

(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 (PubChem CID 142331114) has the molecular formula C31H38ClN5O4S and a molecular weight of 612.20 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 142331114
• Molecular Formula: C31H38ClN5O4S
• Molecular Weight: 612.20 g/mol
• Exact Mass: 611.23
• IUPAC Name: (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
• SMILES: CC.COc1ccc(N2C(=O)CC[C@H]2c2nc3cc(-c4c(C)noc4C)ccc3n2C2CCN(S(C)=O)CC2)cc1Cl
• InChI: InChI=1S/C29H32ClN5O4S.C2H6/c1-17-28(18(2)39-32-17)19-5-7-24-23(15-19)31-29(35(24)20-11-13-33(14-12-20)40(4)37)25-8-10-27(36)34(25)21-6-9-26(38-3)22(30)16-21;1-2/h5-7,9,15-16,20,25H,8,10-14H2,1-4H3;1-2H3/t25-,40?;/m0./s1
• InChIKey: UCEZFTFGKHUGKO-KIFGYSAESA-N
• XLogP: 6.79
• TPSA: 93.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.20
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC.COc1ccc(N2C(=O)CC[C@H]2c2nc3cc(-c4c(C)noc4C)ccc3n2C2CCN(S(C)=O)CC2)cc1Cl.

What is the InChIKey of (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?

The InChIKey is UCEZFTFGKHUGKO-KIFGYSAESA-N. The full InChI is InChI=1S/C29H32ClN5O4S.C2H6/c1-17-28(18(2)39-32-17)19-5-7-24-23(15-19)31-29(35(24)20-11-13-33(14-12-20)40(4)37)25-8-10-27(36)34(25)21-6-9-26(38-3)22(30)16-21;1-2/h5-7,9,15-16,20,25H,8,10-14H2,1-4H3;1-2H3/t25-,40?;/m0./s1.

What are the key properties of (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?

(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 has a molecular weight of 612.20 g/mol, XLogP of 6.79, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 142331114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).