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

C28H31ClN6O2S — CID 46260795

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

N-[(3-chlorophenyl)methyl]-1-[5-[2-[(4-ethoxyanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (PubChem CID 46260795) has the molecular formula C28H31ClN6O2S and a molecular weight of 551.12 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-1-[5-[2-[(4-ethoxyanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(3-chlorophenyl)methyl]-1-[5-[2-[(4-ethoxyanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
• PubChem CID: 46260795
• Molecular Formula: C28H31ClN6O2S
• Molecular Weight: 551.12 g/mol
• Exact Mass: 550.19
• IUPAC Name: N-[(3-chlorophenyl)methyl]-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)NCc4cccc(Cl)c4)CC3)s2)cc1
• InChI: InChI=1S/C28H31ClN6O2S/c1-2-37-25-10-8-23(9-11-25)30-19-24-7-4-14-35(24)28-33-32-27(38-28)34-15-12-21(13-16-34)26(36)31-18-20-5-3-6-22(29)17-20/h3-11,14,17,21,30H,2,12-13,15-16,18-19H2,1H3,(H,31,36)
• InChIKey: VODCYKLDJOMXCE-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 84.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.12
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(3-chlorophenyl)methyl]-1-[5-[2-[(4-ethoxyanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (CID 46260795) is N-[(3-chlorophenyl)methyl]-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-chlorophenyl)methyl]-1-[5-[2-[(4-ethoxyanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?

The canonical SMILES for N-[(3-chlorophenyl)methyl]-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)NCc4cccc(Cl)c4)CC3)s2)cc1.

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

The InChIKey is VODCYKLDJOMXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN6O2S/c1-2-37-25-10-8-23(9-11-25)30-19-24-7-4-14-35(24)28-33-32-27(38-28)34-15-12-21(13-16-34)26(36)31-18-20-5-3-6-22(29)17-20/h3-11,14,17,21,30H,2,12-13,15-16,18-19H2,1H3,(H,31,36).

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

N-[(3-chlorophenyl)methyl]-1-[5-[2-[(4-ethoxyanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide has a molecular weight of 551.12 g/mol, XLogP of 5.53, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-chlorophenyl)methyl]-1-[5-[2-[(4-ethoxyanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 46260795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).