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

C25H23N3O3S — CID 1139375

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

N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-methoxybenzamide (PubChem CID 1139375) has the molecular formula C25H23N3O3S and a molecular weight of 445.54 g/mol. Its IUPAC name is N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-methoxybenzamide
• PubChem CID: 1139375
• Molecular Formula: C25H23N3O3S
• Molecular Weight: 445.54 g/mol
• Exact Mass: 445.15
• IUPAC Name: N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(C)cc(C)c4o3)c2C)cc1
• InChI: InChI=1S/C25H23N3O3S/c1-14-12-15(2)22-21(13-14)26-24(31-22)19-6-5-7-20(16(19)3)27-25(32)28-23(29)17-8-10-18(30-4)11-9-17/h5-13H,1-4H3,(H2,27,28,29,32)
• InChIKey: BWVHEJRIYQTXKI-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 76.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.54
LogP ≤ 5	5.56
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-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-methoxybenzamide?

The IUPAC name of N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-methoxybenzamide (CID 1139375) is N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-methoxybenzamide.

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

The canonical SMILES for N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-methoxybenzamide is COc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(C)cc(C)c4o3)c2C)cc1.

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

The InChIKey is BWVHEJRIYQTXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3S/c1-14-12-15(2)22-21(13-14)26-24(31-22)19-6-5-7-20(16(19)3)27-25(32)28-23(29)17-8-10-18(30-4)11-9-17/h5-13H,1-4H3,(H2,27,28,29,32).

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

N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-methoxybenzamide has a molecular weight of 445.54 g/mol, XLogP of 5.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-methoxybenzamide is sourced from PubChem (CID 1139375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).