(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-phenylprop-2-enamide

C27H31N3O4S — CID 30038002

About (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-phenylprop-2-enamide

(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-phenylprop-2-enamide (PubChem CID 30038002) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-phenylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-phenylprop-2-enamide
• PubChem CID: 30038002
• Molecular Formula: C27H31N3O4S
• Molecular Weight: 493.63 g/mol
• Exact Mass: 493.20
• IUPAC Name: (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-phenylprop-2-enamide
• SMILES: Cc1noc(C)c1CN(C(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccccc1
• InChI: InChI=1S/C27H31N3O4S/c1-21-26(22(2)34-28-21)20-30(24-10-6-5-7-11-24)27(31)17-14-23-12-15-25(16-13-23)35(32,33)29-18-8-3-4-9-19-29/h5-7,10-17H,3-4,8-9,18-20H2,1-2H3/b17-14+
• InChIKey: NRQQKTIZSPHROZ-SAPNQHFASA-N
• XLogP: 5.10
• TPSA: 83.72 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.63
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-phenylprop-2-enamide?

The IUPAC name of (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-phenylprop-2-enamide (CID 30038002) is (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-phenylprop-2-enamide.

What is the SMILES notation for (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-phenylprop-2-enamide?

The canonical SMILES for (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-phenylprop-2-enamide is Cc1noc(C)c1CN(C(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccccc1.

What is the InChIKey of (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-phenylprop-2-enamide?

The InChIKey is NRQQKTIZSPHROZ-SAPNQHFASA-N. The full InChI is InChI=1S/C27H31N3O4S/c1-21-26(22(2)34-28-21)20-30(24-10-6-5-7-11-24)27(31)17-14-23-12-15-25(16-13-23)35(32,33)29-18-8-3-4-9-19-29/h5-7,10-17H,3-4,8-9,18-20H2,1-2H3/b17-14+.

What are the key properties of (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-phenylprop-2-enamide?

(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-phenylprop-2-enamide has a molecular weight of 493.63 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-phenylprop-2-enamide is sourced from PubChem (CID 30038002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).