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

C28H29FN4O5S — CID 134457299

About (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dioxothian-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-(1,1-dioxothian-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-one (PubChem CID 134457299) has the molecular formula C28H29FN4O5S and a molecular weight of 552.63 g/mol. Its IUPAC name is (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dioxothian-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-(1,1-dioxothian-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-one
• PubChem CID: 134457299
• Molecular Formula: C28H29FN4O5S
• Molecular Weight: 552.63 g/mol
• Exact Mass: 552.18
• IUPAC Name: (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dioxothian-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)(=O)CC2)cc1F
• InChI: InChI=1S/C28H29FN4O5S/c1-16-27(17(2)38-31-16)18-4-6-23-22(14-18)30-28(33(23)19-10-12-39(35,36)13-11-19)24-7-9-26(34)32(24)20-5-8-25(37-3)21(29)15-20/h4-6,8,14-15,19,24H,7,9-13H2,1-3H3/t24-/m0/s1
• InChIKey: KWFZEZDAPAESEU-DEOSSOPVSA-N
• XLogP: 5.07
• TPSA: 107.53 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.63
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dioxothian-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-(1,1-dioxothian-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-one (CID 134457299) is (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dioxothian-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-(1,1-dioxothian-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-(1,1-dioxothian-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)(=O)CC2)cc1F.

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

The InChIKey is KWFZEZDAPAESEU-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H29FN4O5S/c1-16-27(17(2)38-31-16)18-4-6-23-22(14-18)30-28(33(23)19-10-12-39(35,36)13-11-19)24-7-9-26(34)32(24)20-5-8-25(37-3)21(29)15-20/h4-6,8,14-15,19,24H,7,9-13H2,1-3H3/t24-/m0/s1.

What are the key properties of (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dioxothian-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-(1,1-dioxothian-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-one has a molecular weight of 552.63 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dioxothian-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 134457299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).