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

C23H26N4O3S2 — CID 44956537

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

N-[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-ethoxybenzamide (PubChem CID 44956537) has the molecular formula C23H26N4O3S2 and a molecular weight of 470.62 g/mol. Its IUPAC name is N-[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-ethoxybenzamide.

Molecular Properties

• Compound Name: N-[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-ethoxybenzamide
• PubChem CID: 44956537
• Molecular Formula: C23H26N4O3S2
• Molecular Weight: 470.62 g/mol
• Exact Mass: 470.14
• IUPAC Name: N-[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-ethoxybenzamide
• SMILES: CCCCc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(OCC)cc3)s2)cc1
• InChI: InChI=1S/C23H26N4O3S2/c1-3-5-6-16-7-11-18(12-8-16)24-20(28)15-31-23-27-26-22(32-23)25-21(29)17-9-13-19(14-10-17)30-4-2/h7-14H,3-6,15H2,1-2H3,(H,24,28)(H,25,26,29)
• InChIKey: PLNBXXKLJSUPKG-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 93.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.62
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-ethoxybenzamide?

The IUPAC name of N-[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-ethoxybenzamide (CID 44956537) is N-[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-ethoxybenzamide.

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

The canonical SMILES for N-[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-ethoxybenzamide is CCCCc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(OCC)cc3)s2)cc1.

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

The InChIKey is PLNBXXKLJSUPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S2/c1-3-5-6-16-7-11-18(12-8-16)24-20(28)15-31-23-27-26-22(32-23)25-21(29)17-9-13-19(14-10-17)30-4-2/h7-14H,3-6,15H2,1-2H3,(H,24,28)(H,25,26,29).

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

N-[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-ethoxybenzamide has a molecular weight of 470.62 g/mol, XLogP of 5.26, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-ethoxybenzamide is sourced from PubChem (CID 44956537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).