2-cyclobutyl-N-[(1S)-3-[4-[3-[[3-(methanesulfonamido)phenyl]methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-phenylpropyl]acetamide

C30H39N5O4S — CID 139993417

About 2-cyclobutyl-N-[(1S)-3-[4-[3-[[3-(methanesulfonamido)phenyl]methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-phenylpropyl]acetamide

2-cyclobutyl-N-[(1S)-3-[4-[3-[[3-(methanesulfonamido)phenyl]methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-phenylpropyl]acetamide (PubChem CID 139993417) has the molecular formula C30H39N5O4S and a molecular weight of 565.74 g/mol. Its IUPAC name is 2-cyclobutyl-N-[(1S)-3-[4-[3-[[3-(methanesulfonamido)phenyl]methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-phenylpropyl]acetamide.

Molecular Properties

• Compound Name: 2-cyclobutyl-N-[(1S)-3-[4-[3-[[3-(methanesulfonamido)phenyl]methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-phenylpropyl]acetamide
• PubChem CID: 139993417
• Molecular Formula: C30H39N5O4S
• Molecular Weight: 565.74 g/mol
• Exact Mass: 565.27
• IUPAC Name: 2-cyclobutyl-N-[(1S)-3-[4-[3-[[3-(methanesulfonamido)phenyl]methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-phenylpropyl]acetamide
• SMILES: CS(=O)(=O)Nc1cccc(Cc2noc(C3CCN(CC[C@H](NC(=O)CC4CCC4)c4ccccc4)CC3)n2)c1
• InChI: InChI=1S/C30H39N5O4S/c1-40(37,38)34-26-12-6-9-23(19-26)20-28-32-30(39-33-28)25-13-16-35(17-14-25)18-15-27(24-10-3-2-4-11-24)31-29(36)21-22-7-5-8-22/h2-4,6,9-12,19,22,25,27,34H,5,7-8,13-18,20-21H2,1H3,(H,31,36)/t27-/m0/s1
• InChIKey: GKKYBPDMDVOEMV-MHZLTWQESA-N
• XLogP: 4.65
• TPSA: 117.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.74
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyl-N-[(1S)-3-[4-[3-[[3-(methanesulfonamido)phenyl]methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-phenylpropyl]acetamide?

The IUPAC name of 2-cyclobutyl-N-[(1S)-3-[4-[3-[[3-(methanesulfonamido)phenyl]methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-phenylpropyl]acetamide (CID 139993417) is 2-cyclobutyl-N-[(1S)-3-[4-[3-[[3-(methanesulfonamido)phenyl]methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-phenylpropyl]acetamide.

What is the SMILES notation for 2-cyclobutyl-N-[(1S)-3-[4-[3-[[3-(methanesulfonamido)phenyl]methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-phenylpropyl]acetamide?

The canonical SMILES for 2-cyclobutyl-N-[(1S)-3-[4-[3-[[3-(methanesulfonamido)phenyl]methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-phenylpropyl]acetamide is CS(=O)(=O)Nc1cccc(Cc2noc(C3CCN(CC[C@H](NC(=O)CC4CCC4)c4ccccc4)CC3)n2)c1.

What is the InChIKey of 2-cyclobutyl-N-[(1S)-3-[4-[3-[[3-(methanesulfonamido)phenyl]methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-phenylpropyl]acetamide?

The InChIKey is GKKYBPDMDVOEMV-MHZLTWQESA-N. The full InChI is InChI=1S/C30H39N5O4S/c1-40(37,38)34-26-12-6-9-23(19-26)20-28-32-30(39-33-28)25-13-16-35(17-14-25)18-15-27(24-10-3-2-4-11-24)31-29(36)21-22-7-5-8-22/h2-4,6,9-12,19,22,25,27,34H,5,7-8,13-18,20-21H2,1H3,(H,31,36)/t27-/m0/s1.

What are the key properties of 2-cyclobutyl-N-[(1S)-3-[4-[3-[[3-(methanesulfonamido)phenyl]methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-phenylpropyl]acetamide?

2-cyclobutyl-N-[(1S)-3-[4-[3-[[3-(methanesulfonamido)phenyl]methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-phenylpropyl]acetamide has a molecular weight of 565.74 g/mol, XLogP of 4.65, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclobutyl-N-[(1S)-3-[4-[3-[[3-(methanesulfonamido)phenyl]methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-phenylpropyl]acetamide is sourced from PubChem (CID 139993417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).