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

C23H25N5O5S2 — CID 40833777

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

N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-diethoxybenzamide (PubChem CID 40833777) has the molecular formula C23H25N5O5S2 and a molecular weight of 515.62 g/mol. Its IUPAC name is N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-diethoxybenzamide.

Molecular Properties

• Compound Name: N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-diethoxybenzamide
• PubChem CID: 40833777
• Molecular Formula: C23H25N5O5S2
• Molecular Weight: 515.62 g/mol
• Exact Mass: 515.13
• IUPAC Name: N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-diethoxybenzamide
• SMILES: CCOc1ccc(C(=O)Nc2nnc(SCC(=O)Nc3ccc(NC(C)=O)cc3)s2)cc1OCC
• InChI: InChI=1S/C23H25N5O5S2/c1-4-32-18-11-6-15(12-19(18)33-5-2)21(31)26-22-27-28-23(35-22)34-13-20(30)25-17-9-7-16(8-10-17)24-14(3)29/h6-12H,4-5,13H2,1-3H3,(H,24,29)(H,25,30)(H,26,27,31)
• InChIKey: DKUCAFHBBYYNIA-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 131.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.62
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-diethoxybenzamide?

The IUPAC name of N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-diethoxybenzamide (CID 40833777) is N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-diethoxybenzamide.

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

The canonical SMILES for N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-diethoxybenzamide is CCOc1ccc(C(=O)Nc2nnc(SCC(=O)Nc3ccc(NC(C)=O)cc3)s2)cc1OCC.

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

The InChIKey is DKUCAFHBBYYNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O5S2/c1-4-32-18-11-6-15(12-19(18)33-5-2)21(31)26-22-27-28-23(35-22)34-13-20(30)25-17-9-7-16(8-10-17)24-14(3)29/h6-12H,4-5,13H2,1-3H3,(H,24,29)(H,25,30)(H,26,27,31).

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

N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-diethoxybenzamide has a molecular weight of 515.62 g/mol, XLogP of 4.28, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-diethoxybenzamide is sourced from PubChem (CID 40833777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).