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

C24H28N4O5S2 — CID 40833002

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

N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide (PubChem CID 40833002) has the molecular formula C24H28N4O5S2 and a molecular weight of 516.65 g/mol. Its IUPAC name is N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide.

Molecular Properties

• Compound Name: N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide
• PubChem CID: 40833002
• Molecular Formula: C24H28N4O5S2
• Molecular Weight: 516.65 g/mol
• Exact Mass: 516.15
• IUPAC Name: N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide
• SMILES: CCOc1cc(C(=O)Nc2nnc(SCC(=O)NCc3ccccc3)s2)cc(OCC)c1OCC
• InChI: InChI=1S/C24H28N4O5S2/c1-4-31-18-12-17(13-19(32-5-2)21(18)33-6-3)22(30)26-23-27-28-24(35-23)34-15-20(29)25-14-16-10-8-7-9-11-16/h7-13H,4-6,14-15H2,1-3H3,(H,25,29)(H,26,27,30)
• InChIKey: RLOSMQOAJUMMBY-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 111.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.65
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
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-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide?

The IUPAC name of N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide (CID 40833002) is N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide.

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

The canonical SMILES for N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide is CCOc1cc(C(=O)Nc2nnc(SCC(=O)NCc3ccccc3)s2)cc(OCC)c1OCC.

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

The InChIKey is RLOSMQOAJUMMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O5S2/c1-4-31-18-12-17(13-19(32-5-2)21(18)33-6-3)22(30)26-23-27-28-24(35-23)34-15-20(29)25-14-16-10-8-7-9-11-16/h7-13H,4-6,14-15H2,1-3H3,(H,25,29)(H,26,27,30).

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

N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide has a molecular weight of 516.65 g/mol, XLogP of 4.39, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide is sourced from PubChem (CID 40833002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).