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

C29H37N5O4S — CID 139993441

IUPAC2-cyclobutyl-N-[(1S)-1-phenyl-3-[4-[3-[(3-sulfamoylphenyl)methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propyl]acetamide
SMILESNS(=O)(=O)c1cccc(Cc2noc(C3CCN(CC[C@H](NC(=O)CC4CCC4)c4ccccc4)CC3)n2)c1
InChIInChI=1S/C29H37N5O4S/c30-39(36,37)25-11-5-8-22(18-25)19-27-32-29(38-33-27)24-12-15-34(16-13-24)17-14-26(23-9-2-1-3-10-23)31-28(35)20-21-6-4-7-21/h1-3,5,8-11,18,21,24,26H,4,6-7,12-17,19-20H2,(H,31,35)(H2,30,36,37)/t26-/m0/s1
InChIKeyWBFBDBCXPWDTQM-SANMLTNESA-N
MW551.71 g/mol
LogP3.92
Rot. Bonds11

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

2-cyclobutyl-N-[(1S)-1-phenyl-3-[4-[3-[(3-sulfamoylphenyl)methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propyl]acetamide (PubChem CID 139993441) has the molecular formula C29H37N5O4S and a molecular weight of 551.71 g/mol. Its IUPAC name is 2-cyclobutyl-N-[(1S)-1-phenyl-3-[4-[3-[(3-sulfamoylphenyl)methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propyl]acetamide.

Molecular Properties

Compound Name2-cyclobutyl-N-[(1S)-1-phenyl-3-[4-[3-[(3-sulfamoylphenyl)methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propyl]acetamide
PubChem CID139993441
Molecular FormulaC29H37N5O4S
Molecular Weight551.71 g/mol
Exact Mass551.26
IUPAC Name2-cyclobutyl-N-[(1S)-1-phenyl-3-[4-[3-[(3-sulfamoylphenyl)methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propyl]acetamide
SMILESNS(=O)(=O)c1cccc(Cc2noc(C3CCN(CC[C@H](NC(=O)CC4CCC4)c4ccccc4)CC3)n2)c1
InChIInChI=1S/C29H37N5O4S/c30-39(36,37)25-11-5-8-22(18-25)19-27-32-29(38-33-27)24-12-15-34(16-13-24)17-14-26(23-9-2-1-3-10-23)31-28(35)20-21-6-4-7-21/h1-3,5,8-11,18,21,24,26H,4,6-7,12-17,19-20H2,(H,31,35)(H2,30,36,37)/t26-/m0/s1
InChIKeyWBFBDBCXPWDTQM-SANMLTNESA-N
XLogP3.92
TPSA131.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.71
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyl-N-[(1S)-1-phenyl-3-[4-[3-[(3-sulfamoylphenyl)methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propyl]acetamide?
The IUPAC name of 2-cyclobutyl-N-[(1S)-1-phenyl-3-[4-[3-[(3-sulfamoylphenyl)methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propyl]acetamide (CID 139993441) is 2-cyclobutyl-N-[(1S)-1-phenyl-3-[4-[3-[(3-sulfamoylphenyl)methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propyl]acetamide.
What is the SMILES notation for 2-cyclobutyl-N-[(1S)-1-phenyl-3-[4-[3-[(3-sulfamoylphenyl)methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propyl]acetamide?
The canonical SMILES for 2-cyclobutyl-N-[(1S)-1-phenyl-3-[4-[3-[(3-sulfamoylphenyl)methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propyl]acetamide is NS(=O)(=O)c1cccc(Cc2noc(C3CCN(CC[C@H](NC(=O)CC4CCC4)c4ccccc4)CC3)n2)c1.
What is the InChIKey of 2-cyclobutyl-N-[(1S)-1-phenyl-3-[4-[3-[(3-sulfamoylphenyl)methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propyl]acetamide?
The InChIKey is WBFBDBCXPWDTQM-SANMLTNESA-N. The full InChI is InChI=1S/C29H37N5O4S/c30-39(36,37)25-11-5-8-22(18-25)19-27-32-29(38-33-27)24-12-15-34(16-13-24)17-14-26(23-9-2-1-3-10-23)31-28(35)20-21-6-4-7-21/h1-3,5,8-11,18,21,24,26H,4,6-7,12-17,19-20H2,(H,31,35)(H2,30,36,37)/t26-/m0/s1.
What are the key properties of 2-cyclobutyl-N-[(1S)-1-phenyl-3-[4-[3-[(3-sulfamoylphenyl)methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propyl]acetamide?
2-cyclobutyl-N-[(1S)-1-phenyl-3-[4-[3-[(3-sulfamoylphenyl)methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propyl]acetamide has a molecular weight of 551.71 g/mol, XLogP of 3.92, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-N-[(1S)-1-phenyl-3-[4-[3-[(3-sulfamoylphenyl)methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propyl]acetamide is sourced from PubChem (CID 139993441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).