4-(4-methylsulfanylbenzoyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-6-phenylmethoxy-1,4-diazepan-2-one

C27H33N3O4S — CID 45159813

About 4-(4-methylsulfanylbenzoyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-6-phenylmethoxy-1,4-diazepan-2-one

4-(4-methylsulfanylbenzoyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-6-phenylmethoxy-1,4-diazepan-2-one (PubChem CID 45159813) has the molecular formula C27H33N3O4S and a molecular weight of 495.65 g/mol. Its IUPAC name is 4-(4-methylsulfanylbenzoyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-6-phenylmethoxy-1,4-diazepan-2-one.

Molecular Properties

• Compound Name: 4-(4-methylsulfanylbenzoyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-6-phenylmethoxy-1,4-diazepan-2-one
• PubChem CID: 45159813
• Molecular Formula: C27H33N3O4S
• Molecular Weight: 495.65 g/mol
• Exact Mass: 495.22
• IUPAC Name: 4-(4-methylsulfanylbenzoyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-6-phenylmethoxy-1,4-diazepan-2-one
• SMILES: CSc1ccc(C(=O)N2CC(=O)N(CCCN3CCCC3=O)CC(OCc3ccccc3)C2)cc1
• InChI: InChI=1S/C27H33N3O4S/c1-35-24-12-10-22(11-13-24)27(33)30-18-23(34-20-21-7-3-2-4-8-21)17-29(26(32)19-30)16-6-15-28-14-5-9-25(28)31/h2-4,7-8,10-13,23H,5-6,9,14-20H2,1H3
• InChIKey: AOSVNHBILVGJMB-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 70.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.65
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfanylbenzoyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-6-phenylmethoxy-1,4-diazepan-2-one?

The IUPAC name of 4-(4-methylsulfanylbenzoyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-6-phenylmethoxy-1,4-diazepan-2-one (CID 45159813) is 4-(4-methylsulfanylbenzoyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-6-phenylmethoxy-1,4-diazepan-2-one.

What is the SMILES notation for 4-(4-methylsulfanylbenzoyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-6-phenylmethoxy-1,4-diazepan-2-one?

The canonical SMILES for 4-(4-methylsulfanylbenzoyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-6-phenylmethoxy-1,4-diazepan-2-one is CSc1ccc(C(=O)N2CC(=O)N(CCCN3CCCC3=O)CC(OCc3ccccc3)C2)cc1.

What is the InChIKey of 4-(4-methylsulfanylbenzoyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-6-phenylmethoxy-1,4-diazepan-2-one?

The InChIKey is AOSVNHBILVGJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4S/c1-35-24-12-10-22(11-13-24)27(33)30-18-23(34-20-21-7-3-2-4-8-21)17-29(26(32)19-30)16-6-15-28-14-5-9-25(28)31/h2-4,7-8,10-13,23H,5-6,9,14-20H2,1H3.

What are the key properties of 4-(4-methylsulfanylbenzoyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-6-phenylmethoxy-1,4-diazepan-2-one?

4-(4-methylsulfanylbenzoyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-6-phenylmethoxy-1,4-diazepan-2-one has a molecular weight of 495.65 g/mol, XLogP of 3.29, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-methylsulfanylbenzoyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-6-phenylmethoxy-1,4-diazepan-2-one is sourced from PubChem (CID 45159813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).