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

C32H29N3O5S — CID 18902870

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

N-[3-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide (PubChem CID 18902870) has the molecular formula C32H29N3O5S and a molecular weight of 567.67 g/mol. Its IUPAC name is N-[3-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[3-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
• PubChem CID: 18902870
• Molecular Formula: C32H29N3O5S
• Molecular Weight: 567.67 g/mol
• Exact Mass: 567.18
• IUPAC Name: N-[3-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
• SMILES: CCC(Sc1cccc(NC(=O)c2ccc(OC)c(OC)c2)c1)C(=O)Nc1ccc(-c2nc3ccccc3o2)cc1
• InChI: InChI=1S/C32H29N3O5S/c1-4-29(31(37)33-22-15-12-20(13-16-22)32-35-25-10-5-6-11-26(25)40-32)41-24-9-7-8-23(19-24)34-30(36)21-14-17-27(38-2)28(18-21)39-3/h5-19,29H,4H2,1-3H3,(H,33,37)(H,34,36)
• InChIKey: NQWGZXLGTWUYGG-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 102.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.67
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[3-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide (CID 18902870) is N-[3-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide.

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

The canonical SMILES for N-[3-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide is CCC(Sc1cccc(NC(=O)c2ccc(OC)c(OC)c2)c1)C(=O)Nc1ccc(-c2nc3ccccc3o2)cc1.

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

The InChIKey is NQWGZXLGTWUYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O5S/c1-4-29(31(37)33-22-15-12-20(13-16-22)32-35-25-10-5-6-11-26(25)40-32)41-24-9-7-8-23(19-24)34-30(36)21-14-17-27(38-2)28(18-21)39-3/h5-19,29H,4H2,1-3H3,(H,33,37)(H,34,36).

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

N-[3-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide has a molecular weight of 567.67 g/mol, XLogP of 7.27, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 18902870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).