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

C22H22ClN7O5S — CID 4046372

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

N-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3,5-dinitrobenzamide (PubChem CID 4046372) has the molecular formula C22H22ClN7O5S and a molecular weight of 531.98 g/mol. Its IUPAC name is N-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3,5-dinitrobenzamide.

Molecular Properties

• Compound Name: N-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3,5-dinitrobenzamide
• PubChem CID: 4046372
• Molecular Formula: C22H22ClN7O5S
• Molecular Weight: 531.98 g/mol
• Exact Mass: 531.11
• IUPAC Name: N-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3,5-dinitrobenzamide
• SMILES: O=C(NCCN1CCN(c2nc(Cc3ccc(Cl)cc3)ns2)CC1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
• InChI: InChI=1S/C22H22ClN7O5S/c23-17-3-1-15(2-4-17)11-20-25-22(36-26-20)28-9-7-27(8-10-28)6-5-24-21(31)16-12-18(29(32)33)14-19(13-16)30(34)35/h1-4,12-14H,5-11H2,(H,24,31)
• InChIKey: AKOHHOLVYKXPBI-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 147.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.98
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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]-3,5-dinitrobenzamide?

The IUPAC name of N-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3,5-dinitrobenzamide (CID 4046372) is N-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3,5-dinitrobenzamide.

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

The canonical SMILES for N-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3,5-dinitrobenzamide is O=C(NCCN1CCN(c2nc(Cc3ccc(Cl)cc3)ns2)CC1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.

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

The InChIKey is AKOHHOLVYKXPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN7O5S/c23-17-3-1-15(2-4-17)11-20-25-22(36-26-20)28-9-7-27(8-10-28)6-5-24-21(31)16-12-18(29(32)33)14-19(13-16)30(34)35/h1-4,12-14H,5-11H2,(H,24,31).

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

N-[2-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]-3,5-dinitrobenzamide has a molecular weight of 531.98 g/mol, XLogP of 3.15, 9 rotatable bonds, 1 hydrogen bond donors, and 10 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]-3,5-dinitrobenzamide is sourced from PubChem (CID 4046372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).