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

C29H22ClN3O3S — CID 21168101

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

N-[4-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]-3-chlorobenzamide (PubChem CID 21168101) has the molecular formula C29H22ClN3O3S and a molecular weight of 528.03 g/mol. Its IUPAC name is N-[4-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]-3-chlorobenzamide.

Molecular Properties

• Compound Name: N-[4-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]-3-chlorobenzamide
• PubChem CID: 21168101
• Molecular Formula: C29H22ClN3O3S
• Molecular Weight: 528.03 g/mol
• Exact Mass: 527.11
• IUPAC Name: N-[4-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]-3-chlorobenzamide
• SMILES: CC(Sc1ccc(NC(=O)c2cccc(Cl)c2)cc1)C(=O)Nc1ccc(-c2nc3ccccc3o2)cc1
• InChI: InChI=1S/C29H22ClN3O3S/c1-18(37-24-15-13-23(14-16-24)32-28(35)20-5-4-6-21(30)17-20)27(34)31-22-11-9-19(10-12-22)29-33-25-7-2-3-8-26(25)36-29/h2-18H,1H3,(H,31,34)(H,32,35)
• InChIKey: LEZQPQIQKOEWMQ-UHFFFAOYSA-N
• XLogP: 7.52
• 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	528.03
LogP ≤ 5	7.52
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]-3-chlorobenzamide?

The IUPAC name of N-[4-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]-3-chlorobenzamide (CID 21168101) is N-[4-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]-3-chlorobenzamide.

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

The canonical SMILES for N-[4-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]-3-chlorobenzamide is CC(Sc1ccc(NC(=O)c2cccc(Cl)c2)cc1)C(=O)Nc1ccc(-c2nc3ccccc3o2)cc1.

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

The InChIKey is LEZQPQIQKOEWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClN3O3S/c1-18(37-24-15-13-23(14-16-24)32-28(35)20-5-4-6-21(30)17-20)27(34)31-22-11-9-19(10-12-22)29-33-25-7-2-3-8-26(25)36-29/h2-18H,1H3,(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]-3-chlorobenzamide?

N-[4-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]-3-chlorobenzamide has a molecular weight of 528.03 g/mol, XLogP of 7.52, 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]-3-chlorobenzamide is sourced from PubChem (CID 21168101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).