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

C21H21ClN4O2S2 — CID 44956458

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

N-[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide (PubChem CID 44956458) has the molecular formula C21H21ClN4O2S2 and a molecular weight of 461.01 g/mol. Its IUPAC name is N-[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide.

Molecular Properties

• Compound Name: N-[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide
• PubChem CID: 44956458
• Molecular Formula: C21H21ClN4O2S2
• Molecular Weight: 461.01 g/mol
• Exact Mass: 460.08
• IUPAC Name: N-[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide
• SMILES: CCCCc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1
• InChI: InChI=1S/C21H21ClN4O2S2/c1-2-3-4-14-5-11-17(12-6-14)23-18(27)13-29-21-26-25-20(30-21)24-19(28)15-7-9-16(22)10-8-15/h5-12H,2-4,13H2,1H3,(H,23,27)(H,24,25,28)
• InChIKey: BKCQBJAWMCLDLQ-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.01
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-chlorobenzamide?

The IUPAC name of N-[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide (CID 44956458) is N-[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide.

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

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

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

The InChIKey is BKCQBJAWMCLDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2S2/c1-2-3-4-14-5-11-17(12-6-14)23-18(27)13-29-21-26-25-20(30-21)24-19(28)15-7-9-16(22)10-8-15/h5-12H,2-4,13H2,1H3,(H,23,27)(H,24,25,28).

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

N-[5-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide has a molecular weight of 461.01 g/mol, XLogP of 5.52, 9 rotatable bonds, 2 hydrogen bond donors, and 6 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-chlorobenzamide is sourced from PubChem (CID 44956458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).