N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-phenylmethoxybenzamide

C31H27N3O3S — CID 17314459

About N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-phenylmethoxybenzamide

N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-phenylmethoxybenzamide (PubChem CID 17314459) has the molecular formula C31H27N3O3S and a molecular weight of 521.64 g/mol. Its IUPAC name is N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-phenylmethoxybenzamide.

Molecular Properties

• Compound Name: N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-phenylmethoxybenzamide
• PubChem CID: 17314459
• Molecular Formula: C31H27N3O3S
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.18
• IUPAC Name: N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-phenylmethoxybenzamide
• SMILES: Cc1cc(C)c2oc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc(OCc5ccccc5)cc4)c3)nc2c1
• InChI: InChI=1S/C31H27N3O3S/c1-19-15-21(3)28-27(16-19)32-30(37-28)24-10-9-20(2)26(17-24)33-31(38)34-29(35)23-11-13-25(14-12-23)36-18-22-7-5-4-6-8-22/h4-17H,18H2,1-3H3,(H2,33,34,35,38)
• InChIKey: ZUGWCHYVCPBUKH-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 76.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-phenylmethoxybenzamide?

The IUPAC name of N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-phenylmethoxybenzamide (CID 17314459) is N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-phenylmethoxybenzamide.

What is the SMILES notation for N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-phenylmethoxybenzamide?

The canonical SMILES for N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-phenylmethoxybenzamide is Cc1cc(C)c2oc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc(OCc5ccccc5)cc4)c3)nc2c1.

What is the InChIKey of N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-phenylmethoxybenzamide?

The InChIKey is ZUGWCHYVCPBUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O3S/c1-19-15-21(3)28-27(16-19)32-30(37-28)24-10-9-20(2)26(17-24)33-31(38)34-29(35)23-11-13-25(14-12-23)36-18-22-7-5-4-6-8-22/h4-17H,18H2,1-3H3,(H2,33,34,35,38).

What are the key properties of N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-phenylmethoxybenzamide?

N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-phenylmethoxybenzamide has a molecular weight of 521.64 g/mol, XLogP of 7.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-phenylmethoxybenzamide is sourced from PubChem (CID 17314459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).