N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3,5-diethoxybenzamide

C28H29N3O5S — CID 3327489

About N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3,5-diethoxybenzamide

N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3,5-diethoxybenzamide (PubChem CID 3327489) has the molecular formula C28H29N3O5S and a molecular weight of 519.62 g/mol. Its IUPAC name is N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3,5-diethoxybenzamide.

Molecular Properties

• Compound Name: N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3,5-diethoxybenzamide
• PubChem CID: 3327489
• Molecular Formula: C28H29N3O5S
• Molecular Weight: 519.62 g/mol
• Exact Mass: 519.18
• IUPAC Name: N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3,5-diethoxybenzamide
• SMILES: CCOc1cc(OCC)cc(C(=O)NC(=S)Nc2cc(-c3nc4cc(C)c(C)cc4o3)ccc2OC)c1
• InChI: InChI=1S/C28H29N3O5S/c1-6-34-20-12-19(13-21(15-20)35-7-2)26(32)31-28(37)30-23-14-18(8-9-24(23)33-5)27-29-22-10-16(3)17(4)11-25(22)36-27/h8-15H,6-7H2,1-5H3,(H2,30,31,32,37)
• InChIKey: OCGDVSKSYGHEQV-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 94.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.62
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3,5-diethoxybenzamide?

The IUPAC name of N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3,5-diethoxybenzamide (CID 3327489) is N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3,5-diethoxybenzamide.

What is the SMILES notation for N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3,5-diethoxybenzamide?

The canonical SMILES for N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3,5-diethoxybenzamide is CCOc1cc(OCC)cc(C(=O)NC(=S)Nc2cc(-c3nc4cc(C)c(C)cc4o3)ccc2OC)c1.

What is the InChIKey of N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3,5-diethoxybenzamide?

The InChIKey is OCGDVSKSYGHEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O5S/c1-6-34-20-12-19(13-21(15-20)35-7-2)26(32)31-28(37)30-23-14-18(8-9-24(23)33-5)27-29-22-10-16(3)17(4)11-25(22)36-27/h8-15H,6-7H2,1-5H3,(H2,30,31,32,37).

What are the key properties of N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3,5-diethoxybenzamide?

N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3,5-diethoxybenzamide has a molecular weight of 519.62 g/mol, XLogP of 6.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3,5-diethoxybenzamide is sourced from PubChem (CID 3327489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).