3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide

C22H24ClN5O4S3 — CID 3369333

About 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide

3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide (PubChem CID 3369333) has the molecular formula C22H24ClN5O4S3 and a molecular weight of 554.12 g/mol. Its IUPAC name is 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide.

Molecular Properties

• Compound Name: 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide
• PubChem CID: 3369333
• Molecular Formula: C22H24ClN5O4S3
• Molecular Weight: 554.12 g/mol
• Exact Mass: 553.07
• IUPAC Name: 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide
• SMILES: CCSc1nnc(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)c2)s1
• InChI: InChI=1S/C22H24ClN5O4S3/c1-3-33-22-26-25-21(34-22)24-20(29)15-7-8-18(32-2)19(13-15)35(30,31)28-11-9-27(10-12-28)17-6-4-5-16(23)14-17/h4-8,13-14H,3,9-12H2,1-2H3,(H,24,25,29)
• InChIKey: GPPWPEMPVGERRP-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 104.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.12
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide?

The IUPAC name of 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide (CID 3369333) is 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide.

What is the SMILES notation for 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide?

The canonical SMILES for 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide is CCSc1nnc(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)c2)s1.

What is the InChIKey of 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide?

The InChIKey is GPPWPEMPVGERRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O4S3/c1-3-33-22-26-25-21(34-22)24-20(29)15-7-8-18(32-2)19(13-15)35(30,31)28-11-9-27(10-12-28)17-6-4-5-16(23)14-17/h4-8,13-14H,3,9-12H2,1-2H3,(H,24,25,29).

What are the key properties of 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide?

3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide has a molecular weight of 554.12 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide is sourced from PubChem (CID 3369333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).