N-[4-(azepan-1-ylsulfonyl)phenyl]-1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide

C27H31Cl2N5O4S — CID 43934663

About N-[4-(azepan-1-ylsulfonyl)phenyl]-1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide

N-[4-(azepan-1-ylsulfonyl)phenyl]-1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide (PubChem CID 43934663) has the molecular formula C27H31Cl2N5O4S and a molecular weight of 592.55 g/mol. Its IUPAC name is N-[4-(azepan-1-ylsulfonyl)phenyl]-1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-(azepan-1-ylsulfonyl)phenyl]-1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
• PubChem CID: 43934663
• Molecular Formula: C27H31Cl2N5O4S
• Molecular Weight: 592.55 g/mol
• Exact Mass: 591.15
• IUPAC Name: N-[4-(azepan-1-ylsulfonyl)phenyl]-1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
• SMILES: O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)C1CCCN(Cc2nc(-c3ccc(Cl)cc3Cl)no2)C1
• InChI: InChI=1S/C27H31Cl2N5O4S/c28-20-7-12-23(24(29)16-20)26-31-25(38-32-26)18-33-13-5-6-19(17-33)27(35)30-21-8-10-22(11-9-21)39(36,37)34-14-3-1-2-4-15-34/h7-12,16,19H,1-6,13-15,17-18H2,(H,30,35)
• InChIKey: WDDRWRMLUPNCDA-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 108.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.55
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide?

The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide (CID 43934663) is N-[4-(azepan-1-ylsulfonyl)phenyl]-1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide.

What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)phenyl]-1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide?

The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]-1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide is O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)C1CCCN(Cc2nc(-c3ccc(Cl)cc3Cl)no2)C1.

What is the InChIKey of N-[4-(azepan-1-ylsulfonyl)phenyl]-1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide?

The InChIKey is WDDRWRMLUPNCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Cl2N5O4S/c28-20-7-12-23(24(29)16-20)26-31-25(38-32-26)18-33-13-5-6-19(17-33)27(35)30-21-8-10-22(11-9-21)39(36,37)34-14-3-1-2-4-15-34/h7-12,16,19H,1-6,13-15,17-18H2,(H,30,35).

What are the key properties of N-[4-(azepan-1-ylsulfonyl)phenyl]-1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide?

N-[4-(azepan-1-ylsulfonyl)phenyl]-1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide has a molecular weight of 592.55 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(azepan-1-ylsulfonyl)phenyl]-1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 43934663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).