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

C36H29N3O5S — CID 18902942

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

N-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide (PubChem CID 18902942) has the molecular formula C36H29N3O5S and a molecular weight of 615.71 g/mol. Its IUPAC name is N-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
• PubChem CID: 18902942
• Molecular Formula: C36H29N3O5S
• Molecular Weight: 615.71 g/mol
• Exact Mass: 615.18
• IUPAC Name: N-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
• SMILES: COc1ccc(C(=O)Nc2cccc(SC(C(=O)Nc3ccc(-c4nc5ccccc5o4)cc3)c3ccccc3)c2)cc1OC
• InChI: InChI=1S/C36H29N3O5S/c1-42-31-20-17-25(21-32(31)43-2)34(40)38-27-11-8-12-28(22-27)45-33(23-9-4-3-5-10-23)35(41)37-26-18-15-24(16-19-26)36-39-29-13-6-7-14-30(29)44-36/h3-22,33H,1-2H3,(H,37,41)(H,38,40)
• InChIKey: DZEBOYWBRAZRFQ-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 102.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.71
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide (CID 18902942) is N-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide.

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

The canonical SMILES for N-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)Nc2cccc(SC(C(=O)Nc3ccc(-c4nc5ccccc5o4)cc3)c3ccccc3)c2)cc1OC.

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

The InChIKey is DZEBOYWBRAZRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29N3O5S/c1-42-31-20-17-25(21-32(31)43-2)34(40)38-27-11-8-12-28(22-27)45-33(23-9-4-3-5-10-23)35(41)37-26-18-15-24(16-19-26)36-39-29-13-6-7-14-30(29)44-36/h3-22,33H,1-2H3,(H,37,41)(H,38,40).

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

N-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide has a molecular weight of 615.71 g/mol, XLogP of 8.24, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 18902942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).