1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]-N-[4-(piperidin-1-ylmethyl)phenyl]piperidine-4-carboxamide

C31H38N4O4S — CID 46351537

About 1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]-N-[4-(piperidin-1-ylmethyl)phenyl]piperidine-4-carboxamide

1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]-N-[4-(piperidin-1-ylmethyl)phenyl]piperidine-4-carboxamide (PubChem CID 46351537) has the molecular formula C31H38N4O4S and a molecular weight of 562.74 g/mol. Its IUPAC name is 1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]-N-[4-(piperidin-1-ylmethyl)phenyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]-N-[4-(piperidin-1-ylmethyl)phenyl]piperidine-4-carboxamide
• PubChem CID: 46351537
• Molecular Formula: C31H38N4O4S
• Molecular Weight: 562.74 g/mol
• Exact Mass: 562.26
• IUPAC Name: 1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]-N-[4-(piperidin-1-ylmethyl)phenyl]piperidine-4-carboxamide
• SMILES: Cc1ccc(/C=C/c2onc(C)c2S(=O)(=O)N2CCC(C(=O)Nc3ccc(CN4CCCCC4)cc3)CC2)cc1
• InChI: InChI=1S/C31H38N4O4S/c1-23-6-8-25(9-7-23)12-15-29-30(24(2)33-39-29)40(37,38)35-20-16-27(17-21-35)31(36)32-28-13-10-26(11-14-28)22-34-18-4-3-5-19-34/h6-15,27H,3-5,16-22H2,1-2H3,(H,32,36)/b15-12+
• InChIKey: HKBNORXDVMHJAO-NTCAYCPXSA-N
• XLogP: 5.49
• TPSA: 95.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.74
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]-N-[4-(piperidin-1-ylmethyl)phenyl]piperidine-4-carboxamide?

The IUPAC name of 1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]-N-[4-(piperidin-1-ylmethyl)phenyl]piperidine-4-carboxamide (CID 46351537) is 1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]-N-[4-(piperidin-1-ylmethyl)phenyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]-N-[4-(piperidin-1-ylmethyl)phenyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]-N-[4-(piperidin-1-ylmethyl)phenyl]piperidine-4-carboxamide is Cc1ccc(/C=C/c2onc(C)c2S(=O)(=O)N2CCC(C(=O)Nc3ccc(CN4CCCCC4)cc3)CC2)cc1.

What is the InChIKey of 1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]-N-[4-(piperidin-1-ylmethyl)phenyl]piperidine-4-carboxamide?

The InChIKey is HKBNORXDVMHJAO-NTCAYCPXSA-N. The full InChI is InChI=1S/C31H38N4O4S/c1-23-6-8-25(9-7-23)12-15-29-30(24(2)33-39-29)40(37,38)35-20-16-27(17-21-35)31(36)32-28-13-10-26(11-14-28)22-34-18-4-3-5-19-34/h6-15,27H,3-5,16-22H2,1-2H3,(H,32,36)/b15-12+.

What are the key properties of 1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]-N-[4-(piperidin-1-ylmethyl)phenyl]piperidine-4-carboxamide?

1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]-N-[4-(piperidin-1-ylmethyl)phenyl]piperidine-4-carboxamide has a molecular weight of 562.74 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]-N-[4-(piperidin-1-ylmethyl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 46351537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).