4-butoxy-N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

C21H20Cl2N4O3S2 — CID 44956724

About 4-butoxy-N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide

4-butoxy-N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 44956724) has the molecular formula C21H20Cl2N4O3S2 and a molecular weight of 511.46 g/mol. Its IUPAC name is 4-butoxy-N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-butoxy-N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 44956724
• Molecular Formula: C21H20Cl2N4O3S2
• Molecular Weight: 511.46 g/mol
• Exact Mass: 510.04
• IUPAC Name: 4-butoxy-N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: CCCCOc1ccc(C(=O)Nc2nnc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)s2)cc1
• InChI: InChI=1S/C21H20Cl2N4O3S2/c1-2-3-10-30-15-7-4-13(5-8-15)19(29)25-20-26-27-21(32-20)31-12-18(28)24-14-6-9-16(22)17(23)11-14/h4-9,11H,2-3,10,12H2,1H3,(H,24,28)(H,25,26,29)
• InChIKey: ORNGMALCCPYUAX-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 93.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.46
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-butoxy-N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (CID 44956724) is 4-butoxy-N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

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

The canonical SMILES for 4-butoxy-N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is CCCCOc1ccc(C(=O)Nc2nnc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)s2)cc1.

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

The InChIKey is ORNGMALCCPYUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N4O3S2/c1-2-3-10-30-15-7-4-13(5-8-15)19(29)25-20-26-27-21(32-20)31-12-18(28)24-14-6-9-16(22)17(23)11-14/h4-9,11H,2-3,10,12H2,1H3,(H,24,28)(H,25,26,29).

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

4-butoxy-N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 511.46 g/mol, XLogP of 6.01, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butoxy-N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 44956724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).