2-chloro-N-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-nitrobenzamide

C23H24ClN5O4S — CID 3946345

About 2-chloro-N-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-nitrobenzamide

2-chloro-N-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-nitrobenzamide (PubChem CID 3946345) has the molecular formula C23H24ClN5O4S and a molecular weight of 502.00 g/mol. Its IUPAC name is 2-chloro-N-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-nitrobenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-nitrobenzamide
• PubChem CID: 3946345
• Molecular Formula: C23H24ClN5O4S
• Molecular Weight: 502.00 g/mol
• Exact Mass: 501.12
• IUPAC Name: 2-chloro-N-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-nitrobenzamide
• SMILES: COc1cccc(Cc2nsc(N3CCC(CNC(=O)c4ccc([N+](=O)[O-])cc4Cl)CC3)n2)c1
• InChI: InChI=1S/C23H24ClN5O4S/c1-33-18-4-2-3-16(11-18)12-21-26-23(34-27-21)28-9-7-15(8-10-28)14-25-22(30)19-6-5-17(29(31)32)13-20(19)24/h2-6,11,13,15H,7-10,12,14H2,1H3,(H,25,30)
• InChIKey: LVFDKROPOYSCQL-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 110.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.00
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 2-chloro-N-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-nitrobenzamide?

The IUPAC name of 2-chloro-N-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-nitrobenzamide (CID 3946345) is 2-chloro-N-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-nitrobenzamide.

What is the SMILES notation for 2-chloro-N-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-nitrobenzamide?

The canonical SMILES for 2-chloro-N-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-nitrobenzamide is COc1cccc(Cc2nsc(N3CCC(CNC(=O)c4ccc([N+](=O)[O-])cc4Cl)CC3)n2)c1.

What is the InChIKey of 2-chloro-N-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-nitrobenzamide?

The InChIKey is LVFDKROPOYSCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O4S/c1-33-18-4-2-3-16(11-18)12-21-26-23(34-27-21)28-9-7-15(8-10-28)14-25-22(30)19-6-5-17(29(31)32)13-20(19)24/h2-6,11,13,15H,7-10,12,14H2,1H3,(H,25,30).

What are the key properties of 2-chloro-N-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-nitrobenzamide?

2-chloro-N-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-nitrobenzamide has a molecular weight of 502.00 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-4-nitrobenzamide is sourced from PubChem (CID 3946345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).