N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1-[5-[2-[(4-ethoxyanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide

C34H50N8O2S — CID 46260793

About N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1-[5-[2-[(4-ethoxyanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide

N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1-[5-[2-[(4-ethoxyanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (PubChem CID 46260793) has the molecular formula C34H50N8O2S and a molecular weight of 634.90 g/mol. Its IUPAC name is N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1-[5-[2-[(4-ethoxyanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1-[5-[2-[(4-ethoxyanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
• PubChem CID: 46260793
• Molecular Formula: C34H50N8O2S
• Molecular Weight: 634.90 g/mol
• Exact Mass: 634.38
• IUPAC Name: N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1-[5-[2-[(4-ethoxyanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
• SMILES: CCOc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)NCCCN4CCN(C5CCCCC5)CC4)CC3)s2)cc1
• InChI: InChI=1S/C34H50N8O2S/c1-2-44-31-13-11-28(12-14-31)36-26-30-10-6-19-42(30)34-38-37-33(45-34)41-20-15-27(16-21-41)32(43)35-17-7-18-39-22-24-40(25-23-39)29-8-4-3-5-9-29/h6,10-14,19,27,29,36H,2-5,7-9,15-18,20-26H2,1H3,(H,35,43)
• InChIKey: VNADSVMZPQYPRQ-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 90.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.90
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1-[5-[2-[(4-ethoxyanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?

The IUPAC name of N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1-[5-[2-[(4-ethoxyanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (CID 46260793) is N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1-[5-[2-[(4-ethoxyanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide.

What is the SMILES notation for N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1-[5-[2-[(4-ethoxyanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?

The canonical SMILES for N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1-[5-[2-[(4-ethoxyanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide is CCOc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)NCCCN4CCN(C5CCCCC5)CC4)CC3)s2)cc1.

What is the InChIKey of N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1-[5-[2-[(4-ethoxyanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?

The InChIKey is VNADSVMZPQYPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50N8O2S/c1-2-44-31-13-11-28(12-14-31)36-26-30-10-6-19-42(30)34-38-37-33(45-34)41-20-15-27(16-21-41)32(43)35-17-7-18-39-22-24-40(25-23-39)29-8-4-3-5-9-29/h6,10-14,19,27,29,36H,2-5,7-9,15-18,20-26H2,1H3,(H,35,43).

What are the key properties of N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1-[5-[2-[(4-ethoxyanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?

N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1-[5-[2-[(4-ethoxyanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide has a molecular weight of 634.90 g/mol, XLogP of 5.01, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1-[5-[2-[(4-ethoxyanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 46260793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).