N-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-4-pentylbenzamide

C27H34ClN5OS — CID 3945231

About N-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-4-pentylbenzamide

N-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-4-pentylbenzamide (PubChem CID 3945231) has the molecular formula C27H34ClN5OS and a molecular weight of 512.12 g/mol. Its IUPAC name is N-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-4-pentylbenzamide.

Molecular Properties

• Compound Name: N-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-4-pentylbenzamide
• PubChem CID: 3945231
• Molecular Formula: C27H34ClN5OS
• Molecular Weight: 512.12 g/mol
• Exact Mass: 511.22
• IUPAC Name: N-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-4-pentylbenzamide
• SMILES: CCCCCc1ccc(C(=O)NCCN2CCN(c3nc(Cc4ccc(Cl)cc4)ns3)CC2)cc1
• InChI: InChI=1S/C27H34ClN5OS/c1-2-3-4-5-21-6-10-23(11-7-21)26(34)29-14-15-32-16-18-33(19-17-32)27-30-25(31-35-27)20-22-8-12-24(28)13-9-22/h6-13H,2-5,14-20H2,1H3,(H,29,34)
• InChIKey: BZXADEKOHNICSE-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.12
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
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 N-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-4-pentylbenzamide?

The IUPAC name of N-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-4-pentylbenzamide (CID 3945231) is N-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-4-pentylbenzamide.

What is the SMILES notation for N-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-4-pentylbenzamide?

The canonical SMILES for N-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-4-pentylbenzamide is CCCCCc1ccc(C(=O)NCCN2CCN(c3nc(Cc4ccc(Cl)cc4)ns3)CC2)cc1.

What is the InChIKey of N-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-4-pentylbenzamide?

The InChIKey is BZXADEKOHNICSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN5OS/c1-2-3-4-5-21-6-10-23(11-7-21)26(34)29-14-15-32-16-18-33(19-17-32)27-30-25(31-35-27)20-22-8-12-24(28)13-9-22/h6-13H,2-5,14-20H2,1H3,(H,29,34).

What are the key properties of N-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-4-pentylbenzamide?

N-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-4-pentylbenzamide has a molecular weight of 512.12 g/mol, XLogP of 5.07, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-4-pentylbenzamide is sourced from PubChem (CID 3945231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).