N-[5-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide

C22H24N4O7S2 — CID 40832697

About N-[5-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide

N-[5-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide (PubChem CID 40832697) has the molecular formula C22H24N4O7S2 and a molecular weight of 520.59 g/mol. Its IUPAC name is N-[5-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide.

Molecular Properties

• Compound Name: N-[5-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide
• PubChem CID: 40832697
• Molecular Formula: C22H24N4O7S2
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.11
• IUPAC Name: N-[5-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide
• SMILES: COc1ccc(NC(=O)CSc2nnc(NC(=O)c3cc(OC)c(OC)c(OC)c3)s2)cc1OC
• InChI: InChI=1S/C22H24N4O7S2/c1-29-14-7-6-13(10-15(14)30-2)23-18(27)11-34-22-26-25-21(35-22)24-20(28)12-8-16(31-3)19(33-5)17(9-12)32-4/h6-10H,11H2,1-5H3,(H,23,27)(H,24,25,28)
• InChIKey: HXOJSZRZYMDYSG-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 130.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.59
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide?

The IUPAC name of N-[5-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide (CID 40832697) is N-[5-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide.

What is the SMILES notation for N-[5-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide?

The canonical SMILES for N-[5-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide is COc1ccc(NC(=O)CSc2nnc(NC(=O)c3cc(OC)c(OC)c(OC)c3)s2)cc1OC.

What is the InChIKey of N-[5-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide?

The InChIKey is HXOJSZRZYMDYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O7S2/c1-29-14-7-6-13(10-15(14)30-2)23-18(27)11-34-22-26-25-21(35-22)24-20(28)12-8-16(31-3)19(33-5)17(9-12)32-4/h6-10H,11H2,1-5H3,(H,23,27)(H,24,25,28).

What are the key properties of N-[5-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide?

N-[5-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide has a molecular weight of 520.59 g/mol, XLogP of 3.56, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 40832697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).