1-[4-[[5-[3-(azepan-1-yl)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-4-(1,3-benzothiazol-2-yl)butan-1-one

C27H36N6O3S — CID 20918556

About 1-[4-[[5-[3-(azepan-1-yl)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-4-(1,3-benzothiazol-2-yl)butan-1-one

1-[4-[[5-[3-(azepan-1-yl)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-4-(1,3-benzothiazol-2-yl)butan-1-one (PubChem CID 20918556) has the molecular formula C27H36N6O3S and a molecular weight of 524.69 g/mol. Its IUPAC name is 1-[4-[[5-[3-(azepan-1-yl)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-4-(1,3-benzothiazol-2-yl)butan-1-one.

Molecular Properties

• Compound Name: 1-[4-[[5-[3-(azepan-1-yl)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-4-(1,3-benzothiazol-2-yl)butan-1-one
• PubChem CID: 20918556
• Molecular Formula: C27H36N6O3S
• Molecular Weight: 524.69 g/mol
• Exact Mass: 524.26
• IUPAC Name: 1-[4-[[5-[3-(azepan-1-yl)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-4-(1,3-benzothiazol-2-yl)butan-1-one
• SMILES: O=C(CCc1nc(CN2CCN(C(=O)CCCc3nc4ccccc4s3)CC2)no1)N1CCCCCC1
• InChI: InChI=1S/C27H36N6O3S/c34-26(11-7-10-25-28-21-8-3-4-9-22(21)37-25)33-18-16-31(17-19-33)20-23-29-24(36-30-23)12-13-27(35)32-14-5-1-2-6-15-32/h3-4,8-9H,1-2,5-7,10-20H2
• InChIKey: ACGMDBHSXVNKKO-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 95.67 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.69
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-[3-(azepan-1-yl)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-4-(1,3-benzothiazol-2-yl)butan-1-one?

The IUPAC name of 1-[4-[[5-[3-(azepan-1-yl)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-4-(1,3-benzothiazol-2-yl)butan-1-one (CID 20918556) is 1-[4-[[5-[3-(azepan-1-yl)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-4-(1,3-benzothiazol-2-yl)butan-1-one.

What is the SMILES notation for 1-[4-[[5-[3-(azepan-1-yl)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-4-(1,3-benzothiazol-2-yl)butan-1-one?

The canonical SMILES for 1-[4-[[5-[3-(azepan-1-yl)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-4-(1,3-benzothiazol-2-yl)butan-1-one is O=C(CCc1nc(CN2CCN(C(=O)CCCc3nc4ccccc4s3)CC2)no1)N1CCCCCC1.

What is the InChIKey of 1-[4-[[5-[3-(azepan-1-yl)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-4-(1,3-benzothiazol-2-yl)butan-1-one?

The InChIKey is ACGMDBHSXVNKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O3S/c34-26(11-7-10-25-28-21-8-3-4-9-22(21)37-25)33-18-16-31(17-19-33)20-23-29-24(36-30-23)12-13-27(35)32-14-5-1-2-6-15-32/h3-4,8-9H,1-2,5-7,10-20H2.

What are the key properties of 1-[4-[[5-[3-(azepan-1-yl)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-4-(1,3-benzothiazol-2-yl)butan-1-one?

1-[4-[[5-[3-(azepan-1-yl)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-4-(1,3-benzothiazol-2-yl)butan-1-one has a molecular weight of 524.69 g/mol, XLogP of 3.68, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[5-[3-(azepan-1-yl)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-4-(1,3-benzothiazol-2-yl)butan-1-one is sourced from PubChem (CID 20918556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).