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

C28H29FN4O4S — CID 134457402

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

(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-oxothian-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-one (PubChem CID 134457402) has the molecular formula C28H29FN4O4S and a molecular weight of 536.63 g/mol. Its IUPAC name is (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-oxothian-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-oxothian-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-one
• PubChem CID: 134457402
• Molecular Formula: C28H29FN4O4S
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.19
• IUPAC Name: (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-oxothian-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-one
• SMILES: COc1ccc(N2C(=O)CC[C@H]2c2nc3cc(-c4c(C)noc4C)ccc3n2C2CCS(=O)CC2)cc1F
• InChI: InChI=1S/C28H29FN4O4S/c1-16-27(17(2)37-31-16)18-4-6-23-22(14-18)30-28(33(23)19-10-12-38(35)13-11-19)24-7-9-26(34)32(24)20-5-8-25(36-3)21(29)15-20/h4-6,8,14-15,19,24H,7,9-13H2,1-3H3/t19?,24-,38?/m0/s1
• InChIKey: WGLKKBKCSLHUFK-HAKKADQDSA-N
• XLogP: 5.41
• TPSA: 90.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-oxothian-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-one?

The IUPAC name of (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-oxothian-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-one (CID 134457402) is (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-oxothian-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-one.

What is the SMILES notation for (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-oxothian-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-one?

The canonical SMILES for (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-oxothian-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-one is COc1ccc(N2C(=O)CC[C@H]2c2nc3cc(-c4c(C)noc4C)ccc3n2C2CCS(=O)CC2)cc1F.

What is the InChIKey of (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-oxothian-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-one?

The InChIKey is WGLKKBKCSLHUFK-HAKKADQDSA-N. The full InChI is InChI=1S/C28H29FN4O4S/c1-16-27(17(2)37-31-16)18-4-6-23-22(14-18)30-28(33(23)19-10-12-38(35)13-11-19)24-7-9-26(34)32(24)20-5-8-25(36-3)21(29)15-20/h4-6,8,14-15,19,24H,7,9-13H2,1-3H3/t19?,24-,38?/m0/s1.

What are the key properties of (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-oxothian-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-one?

(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-oxothian-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-one has a molecular weight of 536.63 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-oxothian-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 134457402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).