N-[4-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide

C30H25N3O3S — CID 23100777

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

N-[4-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide (PubChem CID 23100777) has the molecular formula C30H25N3O3S and a molecular weight of 507.62 g/mol. Its IUPAC name is N-[4-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[4-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide
• PubChem CID: 23100777
• Molecular Formula: C30H25N3O3S
• Molecular Weight: 507.62 g/mol
• Exact Mass: 507.16
• IUPAC Name: N-[4-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(SC(C)C(=O)Nc3ccc(-c4nc5ccccc5o4)cc3)cc2)cc1
• InChI: InChI=1S/C30H25N3O3S/c1-19-7-9-21(10-8-19)29(35)32-24-15-17-25(18-16-24)37-20(2)28(34)31-23-13-11-22(12-14-23)30-33-26-5-3-4-6-27(26)36-30/h3-18,20H,1-2H3,(H,31,34)(H,32,35)
• InChIKey: UTXBKSDTZARSKL-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 84.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.62
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[4-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide (CID 23100777) is N-[4-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide.

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

The canonical SMILES for N-[4-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2ccc(SC(C)C(=O)Nc3ccc(-c4nc5ccccc5o4)cc3)cc2)cc1.

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

The InChIKey is UTXBKSDTZARSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O3S/c1-19-7-9-21(10-8-19)29(35)32-24-15-17-25(18-16-24)37-20(2)28(34)31-23-13-11-22(12-14-23)30-33-26-5-3-4-6-27(26)36-30/h3-18,20H,1-2H3,(H,31,34)(H,32,35).

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

N-[4-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide has a molecular weight of 507.62 g/mol, XLogP of 7.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide is sourced from PubChem (CID 23100777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).