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

C29H30N4O5S — CID 134457460

About (5S)-1-(2,3-dihydro-1-benzofuran-5-yl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dioxothian-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-(1,1-dioxothian-3-yl)benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 134457460) has the molecular formula C29H30N4O5S and a molecular weight of 546.65 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-(1,1-dioxothian-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-(1,1-dioxothian-3-yl)benzimidazol-2-yl]pyrrolidin-2-one
• PubChem CID: 134457460
• Molecular Formula: C29H30N4O5S
• Molecular Weight: 546.65 g/mol
• Exact Mass: 546.19
• IUPAC Name: (5S)-1-(2,3-dihydro-1-benzofuran-5-yl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dioxothian-3-yl)benzimidazol-2-yl]pyrrolidin-2-one
• SMILES: Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCC(=O)N1c1ccc3c(c1)CCO3)n2C1CCCS(=O)(=O)C1
• InChI: InChI=1S/C29H30N4O5S/c1-17-28(18(2)38-31-17)20-5-7-24-23(15-20)30-29(33(24)22-4-3-13-39(35,36)16-22)25-8-10-27(34)32(25)21-6-9-26-19(14-21)11-12-37-26/h5-7,9,14-15,22,25H,3-4,8,10-13,16H2,1-2H3/t22?,25-/m0/s1
• InChIKey: QJEDVEUKSPGWEE-TUXUZCGSSA-N
• XLogP: 4.86
• TPSA: 107.53 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.65
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-(1,1-dioxothian-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-(1,1-dioxothian-3-yl)benzimidazol-2-yl]pyrrolidin-2-one (CID 134457460) is (5S)-1-(2,3-dihydro-1-benzofuran-5-yl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dioxothian-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-(1,1-dioxothian-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-(1,1-dioxothian-3-yl)benzimidazol-2-yl]pyrrolidin-2-one is Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCC(=O)N1c1ccc3c(c1)CCO3)n2C1CCCS(=O)(=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-(1,1-dioxothian-3-yl)benzimidazol-2-yl]pyrrolidin-2-one?

The InChIKey is QJEDVEUKSPGWEE-TUXUZCGSSA-N. The full InChI is InChI=1S/C29H30N4O5S/c1-17-28(18(2)38-31-17)20-5-7-24-23(15-20)30-29(33(24)22-4-3-13-39(35,36)16-22)25-8-10-27(34)32(25)21-6-9-26-19(14-21)11-12-37-26/h5-7,9,14-15,22,25H,3-4,8,10-13,16H2,1-2H3/t22?,25-/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-(1,1-dioxothian-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-(1,1-dioxothian-3-yl)benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 546.65 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 8 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-(1,1-dioxothian-3-yl)benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 134457460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).