2-chloro-N-[4-methylsulfanyl-1-[(5-octyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide

C22H31ClN4O2S2 — CID 43052393

About 2-chloro-N-[4-methylsulfanyl-1-[(5-octyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide

2-chloro-N-[4-methylsulfanyl-1-[(5-octyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide (PubChem CID 43052393) has the molecular formula C22H31ClN4O2S2 and a molecular weight of 483.10 g/mol. Its IUPAC name is 2-chloro-N-[4-methylsulfanyl-1-[(5-octyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[4-methylsulfanyl-1-[(5-octyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide
• PubChem CID: 43052393
• Molecular Formula: C22H31ClN4O2S2
• Molecular Weight: 483.10 g/mol
• Exact Mass: 482.16
• IUPAC Name: 2-chloro-N-[4-methylsulfanyl-1-[(5-octyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide
• SMILES: CCCCCCCCc1nnc(NC(=O)C(CCSC)NC(=O)c2ccccc2Cl)s1
• InChI: InChI=1S/C22H31ClN4O2S2/c1-3-4-5-6-7-8-13-19-26-27-22(31-19)25-21(29)18(14-15-30-2)24-20(28)16-11-9-10-12-17(16)23/h9-12,18H,3-8,13-15H2,1-2H3,(H,24,28)(H,25,27,29)
• InChIKey: RVDNJESUZOPHKD-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.10
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-methylsulfanyl-1-[(5-octyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide?

The IUPAC name of 2-chloro-N-[4-methylsulfanyl-1-[(5-octyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide (CID 43052393) is 2-chloro-N-[4-methylsulfanyl-1-[(5-octyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide.

What is the SMILES notation for 2-chloro-N-[4-methylsulfanyl-1-[(5-octyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide?

The canonical SMILES for 2-chloro-N-[4-methylsulfanyl-1-[(5-octyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide is CCCCCCCCc1nnc(NC(=O)C(CCSC)NC(=O)c2ccccc2Cl)s1.

What is the InChIKey of 2-chloro-N-[4-methylsulfanyl-1-[(5-octyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide?

The InChIKey is RVDNJESUZOPHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN4O2S2/c1-3-4-5-6-7-8-13-19-26-27-22(31-19)25-21(29)18(14-15-30-2)24-20(28)16-11-9-10-12-17(16)23/h9-12,18H,3-8,13-15H2,1-2H3,(H,24,28)(H,25,27,29).

What are the key properties of 2-chloro-N-[4-methylsulfanyl-1-[(5-octyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide?

2-chloro-N-[4-methylsulfanyl-1-[(5-octyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide has a molecular weight of 483.10 g/mol, XLogP of 5.58, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[4-methylsulfanyl-1-[(5-octyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 43052393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).