N-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide

C35H27N3O4S — CID 21171071

About N-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide

N-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide (PubChem CID 21171071) has the molecular formula C35H27N3O4S and a molecular weight of 585.69 g/mol. Its IUPAC name is N-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide
• PubChem CID: 21171071
• Molecular Formula: C35H27N3O4S
• Molecular Weight: 585.69 g/mol
• Exact Mass: 585.17
• IUPAC Name: N-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)Nc2ccc(SC(C(=O)Nc3ccc(-c4nc5ccccc5o4)cc3)c3ccccc3)cc2)cc1
• InChI: InChI=1S/C35H27N3O4S/c1-41-28-19-13-24(14-20-28)33(39)36-27-17-21-29(22-18-27)43-32(23-7-3-2-4-8-23)34(40)37-26-15-11-25(12-16-26)35-38-30-9-5-6-10-31(30)42-35/h2-22,32H,1H3,(H,36,39)(H,37,40)
• InChIKey: UBXXSWQBNCFWGR-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 93.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.69
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide?

The IUPAC name of N-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide (CID 21171071) is N-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide.

What is the SMILES notation for N-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide?

The canonical SMILES for N-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2ccc(SC(C(=O)Nc3ccc(-c4nc5ccccc5o4)cc3)c3ccccc3)cc2)cc1.

What is the InChIKey of N-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide?

The InChIKey is UBXXSWQBNCFWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27N3O4S/c1-41-28-19-13-24(14-20-28)33(39)36-27-17-21-29(22-18-27)43-32(23-7-3-2-4-8-23)34(40)37-26-15-11-25(12-16-26)35-38-30-9-5-6-10-31(30)42-35/h2-22,32H,1H3,(H,36,39)(H,37,40).

What are the key properties of N-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide?

N-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide has a molecular weight of 585.69 g/mol, XLogP of 8.23, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide is sourced from PubChem (CID 21171071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).