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

C29H37N5O4S — CID 58861855

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

N-[(1S)-3-[4-[3-[[4-(methanesulfonamido)phenyl]methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide (PubChem CID 58861855) has the molecular formula C29H37N5O4S and a molecular weight of 551.71 g/mol. Its IUPAC name is N-[(1S)-3-[4-[3-[[4-(methanesulfonamido)phenyl]methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide.

Molecular Properties

• Compound Name: N-[(1S)-3-[4-[3-[[4-(methanesulfonamido)phenyl]methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide
• PubChem CID: 58861855
• Molecular Formula: C29H37N5O4S
• Molecular Weight: 551.71 g/mol
• Exact Mass: 551.26
• IUPAC Name: N-[(1S)-3-[4-[3-[[4-(methanesulfonamido)phenyl]methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide
• SMILES: CS(=O)(=O)Nc1ccc(Cc2noc(C3CCN(CC[C@H](NC(=O)C4CCC4)c4ccccc4)CC3)n2)cc1
• InChI: InChI=1S/C29H37N5O4S/c1-39(36,37)33-25-12-10-21(11-13-25)20-27-31-29(38-32-27)24-14-17-34(18-15-24)19-16-26(22-6-3-2-4-7-22)30-28(35)23-8-5-9-23/h2-4,6-7,10-13,23-24,26,33H,5,8-9,14-20H2,1H3,(H,30,35)/t26-/m0/s1
• InChIKey: HMPARKNWIWFBFT-SANMLTNESA-N
• XLogP: 4.26
• TPSA: 117.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.71
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-3-[4-[3-[[4-(methanesulfonamido)phenyl]methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide (CID 58861855) is N-[(1S)-3-[4-[3-[[4-(methanesulfonamido)phenyl]methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide.

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

The canonical SMILES for N-[(1S)-3-[4-[3-[[4-(methanesulfonamido)phenyl]methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide is CS(=O)(=O)Nc1ccc(Cc2noc(C3CCN(CC[C@H](NC(=O)C4CCC4)c4ccccc4)CC3)n2)cc1.

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

The InChIKey is HMPARKNWIWFBFT-SANMLTNESA-N. The full InChI is InChI=1S/C29H37N5O4S/c1-39(36,37)33-25-12-10-21(11-13-25)20-27-31-29(38-32-27)24-14-17-34(18-15-24)19-16-26(22-6-3-2-4-7-22)30-28(35)23-8-5-9-23/h2-4,6-7,10-13,23-24,26,33H,5,8-9,14-20H2,1H3,(H,30,35)/t26-/m0/s1.

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

N-[(1S)-3-[4-[3-[[4-(methanesulfonamido)phenyl]methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide has a molecular weight of 551.71 g/mol, XLogP of 4.26, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-3-[4-[3-[[4-(methanesulfonamido)phenyl]methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-phenylpropyl]cyclobutanecarboxamide is sourced from PubChem (CID 58861855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).