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

C19H22N6O3S4 — CID 4150621

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

4-butoxy-N-[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 4150621) has the molecular formula C19H22N6O3S4 and a molecular weight of 510.69 g/mol. Its IUPAC name is 4-butoxy-N-[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-butoxy-N-[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 4150621
• Molecular Formula: C19H22N6O3S4
• Molecular Weight: 510.69 g/mol
• Exact Mass: 510.06
• IUPAC Name: 4-butoxy-N-[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: CCCCOc1ccc(C(=O)Nc2nnc(SCC(=O)Nc3nnc(SCC)s3)s2)cc1
• InChI: InChI=1S/C19H22N6O3S4/c1-3-5-10-28-13-8-6-12(7-9-13)15(27)21-17-23-25-19(32-17)30-11-14(26)20-16-22-24-18(31-16)29-4-2/h6-9H,3-5,10-11H2,1-2H3,(H,20,22,26)(H,21,23,27)
• InChIKey: GBIKYSABNMJXDF-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 118.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.69
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of 4-butoxy-N-[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (CID 4150621) is 4-butoxy-N-[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

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

The canonical SMILES for 4-butoxy-N-[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is CCCCOc1ccc(C(=O)Nc2nnc(SCC(=O)Nc3nnc(SCC)s3)s2)cc1.

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

The InChIKey is GBIKYSABNMJXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O3S4/c1-3-5-10-28-13-8-6-12(7-9-13)15(27)21-17-23-25-19(32-17)30-11-14(26)20-16-22-24-18(31-16)29-4-2/h6-9H,3-5,10-11H2,1-2H3,(H,20,22,26)(H,21,23,27).

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

4-butoxy-N-[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 510.69 g/mol, XLogP of 4.66, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butoxy-N-[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 4150621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).