N-(3-butylsulfanylpropyl)-4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide

C31H34N2O3S — CID 4249812

About N-(3-butylsulfanylpropyl)-4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide

N-(3-butylsulfanylpropyl)-4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide (PubChem CID 4249812) has the molecular formula C31H34N2O3S and a molecular weight of 514.69 g/mol. Its IUPAC name is N-(3-butylsulfanylpropyl)-4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide.

Molecular Properties

• Compound Name: N-(3-butylsulfanylpropyl)-4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide
• PubChem CID: 4249812
• Molecular Formula: C31H34N2O3S
• Molecular Weight: 514.69 g/mol
• Exact Mass: 514.23
• IUPAC Name: N-(3-butylsulfanylpropyl)-4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide
• SMILES: CCCCSCCCNC(=O)c1ccc(C=C2Oc3ccccc3N(Cc3ccc(C)cc3)C2=O)cc1
• InChI: InChI=1S/C31H34N2O3S/c1-3-4-19-37-20-7-18-32-30(34)26-16-14-24(15-17-26)21-29-31(35)33(22-25-12-10-23(2)11-13-25)27-8-5-6-9-28(27)36-29/h5-6,8-17,21H,3-4,7,18-20,22H2,1-2H3,(H,32,34)
• InChIKey: GGIYMYIDTUAJBI-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.69
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-butylsulfanylpropyl)-4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide?

The IUPAC name of N-(3-butylsulfanylpropyl)-4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide (CID 4249812) is N-(3-butylsulfanylpropyl)-4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide.

What is the SMILES notation for N-(3-butylsulfanylpropyl)-4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide?

The canonical SMILES for N-(3-butylsulfanylpropyl)-4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide is CCCCSCCCNC(=O)c1ccc(C=C2Oc3ccccc3N(Cc3ccc(C)cc3)C2=O)cc1.

What is the InChIKey of N-(3-butylsulfanylpropyl)-4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide?

The InChIKey is GGIYMYIDTUAJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O3S/c1-3-4-19-37-20-7-18-32-30(34)26-16-14-24(15-17-26)21-29-31(35)33(22-25-12-10-23(2)11-13-25)27-8-5-6-9-28(27)36-29/h5-6,8-17,21H,3-4,7,18-20,22H2,1-2H3,(H,32,34).

What are the key properties of N-(3-butylsulfanylpropyl)-4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide?

N-(3-butylsulfanylpropyl)-4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide has a molecular weight of 514.69 g/mol, XLogP of 6.61, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-butylsulfanylpropyl)-4-[[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]benzamide is sourced from PubChem (CID 4249812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).