N-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylphenyl]-2,6-dimethoxybenzamide

C30H25N3O5S — CID 18907982

About N-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylphenyl]-2,6-dimethoxybenzamide

N-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylphenyl]-2,6-dimethoxybenzamide (PubChem CID 18907982) has the molecular formula C30H25N3O5S and a molecular weight of 539.61 g/mol. Its IUPAC name is N-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylphenyl]-2,6-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylphenyl]-2,6-dimethoxybenzamide
• PubChem CID: 18907982
• Molecular Formula: C30H25N3O5S
• Molecular Weight: 539.61 g/mol
• Exact Mass: 539.15
• IUPAC Name: N-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylphenyl]-2,6-dimethoxybenzamide
• SMILES: COc1cccc(OC)c1C(=O)Nc1cccc(SCC(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)c1
• InChI: InChI=1S/C30H25N3O5S/c1-36-25-11-6-12-26(37-2)28(25)29(35)32-21-7-5-8-22(17-21)39-18-27(34)31-20-15-13-19(14-16-20)30-33-23-9-3-4-10-24(23)38-30/h3-17H,18H2,1-2H3,(H,31,34)(H,32,35)
• InChIKey: JUTXTXCDAHRNCB-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 102.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.61
LogP ≤ 5	6.50
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-oxoethyl]sulfanylphenyl]-2,6-dimethoxybenzamide?

The IUPAC name of N-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylphenyl]-2,6-dimethoxybenzamide (CID 18907982) is N-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylphenyl]-2,6-dimethoxybenzamide.

What is the SMILES notation for N-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylphenyl]-2,6-dimethoxybenzamide?

The canonical SMILES for N-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylphenyl]-2,6-dimethoxybenzamide is COc1cccc(OC)c1C(=O)Nc1cccc(SCC(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)c1.

What is the InChIKey of N-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylphenyl]-2,6-dimethoxybenzamide?

The InChIKey is JUTXTXCDAHRNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O5S/c1-36-25-11-6-12-26(37-2)28(25)29(35)32-21-7-5-8-22(17-21)39-18-27(34)31-20-15-13-19(14-16-20)30-33-23-9-3-4-10-24(23)38-30/h3-17H,18H2,1-2H3,(H,31,34)(H,32,35).

What are the key properties of N-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylphenyl]-2,6-dimethoxybenzamide?

N-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylphenyl]-2,6-dimethoxybenzamide has a molecular weight of 539.61 g/mol, XLogP of 6.50, 9 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-oxoethyl]sulfanylphenyl]-2,6-dimethoxybenzamide is sourced from PubChem (CID 18907982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).