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

C30H38N4O4S — CID 46351492

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

N-[4-(diethylamino)-2-methylphenyl]-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide (PubChem CID 46351492) has the molecular formula C30H38N4O4S and a molecular weight of 550.73 g/mol. Its IUPAC name is N-[4-(diethylamino)-2-methylphenyl]-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-(diethylamino)-2-methylphenyl]-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide
• PubChem CID: 46351492
• Molecular Formula: C30H38N4O4S
• Molecular Weight: 550.73 g/mol
• Exact Mass: 550.26
• IUPAC Name: N-[4-(diethylamino)-2-methylphenyl]-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide
• SMILES: CCN(CC)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)noc3/C=C/c3ccc(C)cc3)CC2)c(C)c1
• InChI: InChI=1S/C30H38N4O4S/c1-6-33(7-2)26-13-14-27(22(4)20-26)31-30(35)25-16-18-34(19-17-25)39(36,37)29-23(5)32-38-28(29)15-12-24-10-8-21(3)9-11-24/h8-15,20,25H,6-7,16-19H2,1-5H3,(H,31,35)/b15-12+
• InChIKey: QFCVZGFOYOVCFV-NTCAYCPXSA-N
• XLogP: 5.66
• TPSA: 95.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.73
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[4-(diethylamino)-2-methylphenyl]-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide (CID 46351492) is N-[4-(diethylamino)-2-methylphenyl]-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide.

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

The canonical SMILES for N-[4-(diethylamino)-2-methylphenyl]-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide is CCN(CC)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)noc3/C=C/c3ccc(C)cc3)CC2)c(C)c1.

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

The InChIKey is QFCVZGFOYOVCFV-NTCAYCPXSA-N. The full InChI is InChI=1S/C30H38N4O4S/c1-6-33(7-2)26-13-14-27(22(4)20-26)31-30(35)25-16-18-34(19-17-25)39(36,37)29-23(5)32-38-28(29)15-12-24-10-8-21(3)9-11-24/h8-15,20,25H,6-7,16-19H2,1-5H3,(H,31,35)/b15-12+.

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

N-[4-(diethylamino)-2-methylphenyl]-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide has a molecular weight of 550.73 g/mol, XLogP of 5.66, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(diethylamino)-2-methylphenyl]-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide is sourced from PubChem (CID 46351492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).