N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-phenyl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide

C35H27N3O3S — CID 18906110

About N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-phenyl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide

N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-phenyl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide (PubChem CID 18906110) has the molecular formula C35H27N3O3S and a molecular weight of 569.69 g/mol. Its IUPAC name is N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-phenyl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-phenyl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide
• PubChem CID: 18906110
• Molecular Formula: C35H27N3O3S
• Molecular Weight: 569.69 g/mol
• Exact Mass: 569.18
• IUPAC Name: N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-phenyl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide
• SMILES: O=C(Cc1ccccc1)Nc1cccc(SC(C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)c2ccccc2)c1
• InChI: InChI=1S/C35H27N3O3S/c39-32(22-24-10-3-1-4-11-24)36-28-14-9-15-29(23-28)42-33(25-12-5-2-6-13-25)34(40)37-27-20-18-26(19-21-27)35-38-30-16-7-8-17-31(30)41-35/h1-21,23,33H,22H2,(H,36,39)(H,37,40)
• InChIKey: SPQJCAYGWSQMEM-UHFFFAOYSA-N
• XLogP: 8.15
• TPSA: 84.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.69
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-phenyl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide?

The IUPAC name of N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-phenyl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide (CID 18906110) is N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-phenyl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide.

What is the SMILES notation for N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-phenyl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide?

The canonical SMILES for N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-phenyl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide is O=C(Cc1ccccc1)Nc1cccc(SC(C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)c2ccccc2)c1.

What is the InChIKey of N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-phenyl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide?

The InChIKey is SPQJCAYGWSQMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27N3O3S/c39-32(22-24-10-3-1-4-11-24)36-28-14-9-15-29(23-28)42-33(25-12-5-2-6-13-25)34(40)37-27-20-18-26(19-21-27)35-38-30-16-7-8-17-31(30)41-35/h1-21,23,33H,22H2,(H,36,39)(H,37,40).

What are the key properties of N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-phenyl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide?

N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-phenyl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide has a molecular weight of 569.69 g/mol, XLogP of 8.15, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-phenyl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide is sourced from PubChem (CID 18906110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).