1-(azepan-1-yl)-3-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one

C21H23N3O2S — CID 3707481

About 1-(azepan-1-yl)-3-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one

1-(azepan-1-yl)-3-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one (PubChem CID 3707481) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one.

Molecular Properties

• Compound Name: 1-(azepan-1-yl)-3-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one
• PubChem CID: 3707481
• Molecular Formula: C21H23N3O2S
• Molecular Weight: 381.50 g/mol
• Exact Mass: 381.15
• IUPAC Name: 1-(azepan-1-yl)-3-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one
• SMILES: O=C(CCSc1nnc(-c2ccc3ccccc3c2)o1)N1CCCCCC1
• InChI: InChI=1S/C21H23N3O2S/c25-19(24-12-5-1-2-6-13-24)11-14-27-21-23-22-20(26-21)18-10-9-16-7-3-4-8-17(16)15-18/h3-4,7-10,15H,1-2,5-6,11-14H2
• InChIKey: MNZVVBUHEUBNGN-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 59.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.50
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one?

The IUPAC name of 1-(azepan-1-yl)-3-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one (CID 3707481) is 1-(azepan-1-yl)-3-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one.

What is the SMILES notation for 1-(azepan-1-yl)-3-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one?

The canonical SMILES for 1-(azepan-1-yl)-3-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one is O=C(CCSc1nnc(-c2ccc3ccccc3c2)o1)N1CCCCCC1.

What is the InChIKey of 1-(azepan-1-yl)-3-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one?

The InChIKey is MNZVVBUHEUBNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c25-19(24-12-5-1-2-6-13-24)11-14-27-21-23-22-20(26-21)18-10-9-16-7-3-4-8-17(16)15-18/h3-4,7-10,15H,1-2,5-6,11-14H2.

What are the key properties of 1-(azepan-1-yl)-3-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one?

1-(azepan-1-yl)-3-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one has a molecular weight of 381.50 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(azepan-1-yl)-3-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one is sourced from PubChem (CID 3707481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).