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

C29H30N4O4S — CID 134457464

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

(5S)-1-(2,3-dihydro-1-benzofuran-5-yl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-oxothian-3-yl)benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 134457464) has the molecular formula C29H30N4O4S and a molecular weight of 530.65 g/mol. Its IUPAC name is (5S)-1-(2,3-dihydro-1-benzofuran-5-yl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-oxothian-3-yl)benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5S)-1-(2,3-dihydro-1-benzofuran-5-yl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-oxothian-3-yl)benzimidazol-2-yl]pyrrolidin-2-one
• PubChem CID: 134457464
• Molecular Formula: C29H30N4O4S
• Molecular Weight: 530.65 g/mol
• Exact Mass: 530.20
• IUPAC Name: (5S)-1-(2,3-dihydro-1-benzofuran-5-yl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-oxothian-3-yl)benzimidazol-2-yl]pyrrolidin-2-one
• SMILES: Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCC(=O)N1c1ccc3c(c1)CCO3)n2C1CCCS(=O)C1
• InChI: InChI=1S/C29H30N4O4S/c1-17-28(18(2)37-31-17)20-5-7-24-23(15-20)30-29(33(24)22-4-3-13-38(35)16-22)25-8-10-27(34)32(25)21-6-9-26-19(14-21)11-12-36-26/h5-7,9,14-15,22,25H,3-4,8,10-13,16H2,1-2H3/t22?,25-,38?/m0/s1
• InChIKey: MOYQXXJEYOPGFC-WBGCXEKQSA-N
• XLogP: 5.19
• TPSA: 90.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.65
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (5S)-1-(2,3-dihydro-1-benzofuran-5-yl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-oxothian-3-yl)benzimidazol-2-yl]pyrrolidin-2-one (CID 134457464) is (5S)-1-(2,3-dihydro-1-benzofuran-5-yl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-oxothian-3-yl)benzimidazol-2-yl]pyrrolidin-2-one.

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

The canonical SMILES for (5S)-1-(2,3-dihydro-1-benzofuran-5-yl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-oxothian-3-yl)benzimidazol-2-yl]pyrrolidin-2-one is Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCC(=O)N1c1ccc3c(c1)CCO3)n2C1CCCS(=O)C1.

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

The InChIKey is MOYQXXJEYOPGFC-WBGCXEKQSA-N. The full InChI is InChI=1S/C29H30N4O4S/c1-17-28(18(2)37-31-17)20-5-7-24-23(15-20)30-29(33(24)22-4-3-13-38(35)16-22)25-8-10-27(34)32(25)21-6-9-26-19(14-21)11-12-36-26/h5-7,9,14-15,22,25H,3-4,8,10-13,16H2,1-2H3/t22?,25-,38?/m0/s1.

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

(5S)-1-(2,3-dihydro-1-benzofuran-5-yl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-oxothian-3-yl)benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 530.65 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-1-(2,3-dihydro-1-benzofuran-5-yl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-oxothian-3-yl)benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 134457464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).