5-(4-methoxybutyl)-N-(2-methylpropyl)-1-phenyl-N-[(3S)-5-prop-1-en-2-ylpiperidin-3-yl]triazole-4-carboxamide

C26H39N5O2 — CID 163962055

IUPAC5-(4-methoxybutyl)-N-(2-methylpropyl)-1-phenyl-N-[(3S)-5-prop-1-en-2-ylpiperidin-3-yl]triazole-4-carboxamide
SMILESC=C(C)C1CNC[C@@H](N(CC(C)C)C(=O)c2nnn(-c3ccccc3)c2CCCCOC)C1
InChIInChI=1S/C26H39N5O2/c1-19(2)18-30(23-15-21(20(3)4)16-27-17-23)26(32)25-24(13-9-10-14-33-5)31(29-28-25)22-11-7-6-8-12-22/h6-8,11-12,19,21,23,27H,3,9-10,13-18H2,1-2,4-5H3/t21?,23-/m0/s1
InChIKeySIJIRXJLIQOTBO-YANBTOMASA-N
MW453.63 g/mol
LogP3.89
Rot. Bonds11

About 5-(4-methoxybutyl)-N-(2-methylpropyl)-1-phenyl-N-[(3S)-5-prop-1-en-2-ylpiperidin-3-yl]triazole-4-carboxamide

5-(4-methoxybutyl)-N-(2-methylpropyl)-1-phenyl-N-[(3S)-5-prop-1-en-2-ylpiperidin-3-yl]triazole-4-carboxamide (PubChem CID 163962055) has the molecular formula C26H39N5O2 and a molecular weight of 453.63 g/mol. Its IUPAC name is 5-(4-methoxybutyl)-N-(2-methylpropyl)-1-phenyl-N-[(3S)-5-prop-1-en-2-ylpiperidin-3-yl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-(4-methoxybutyl)-N-(2-methylpropyl)-1-phenyl-N-[(3S)-5-prop-1-en-2-ylpiperidin-3-yl]triazole-4-carboxamide
PubChem CID163962055
Molecular FormulaC26H39N5O2
Molecular Weight453.63 g/mol
Exact Mass453.31
IUPAC Name5-(4-methoxybutyl)-N-(2-methylpropyl)-1-phenyl-N-[(3S)-5-prop-1-en-2-ylpiperidin-3-yl]triazole-4-carboxamide
SMILESC=C(C)C1CNC[C@@H](N(CC(C)C)C(=O)c2nnn(-c3ccccc3)c2CCCCOC)C1
InChIInChI=1S/C26H39N5O2/c1-19(2)18-30(23-15-21(20(3)4)16-27-17-23)26(32)25-24(13-9-10-14-33-5)31(29-28-25)22-11-7-6-8-12-22/h6-8,11-12,19,21,23,27H,3,9-10,13-18H2,1-2,4-5H3/t21?,23-/m0/s1
InChIKeySIJIRXJLIQOTBO-YANBTOMASA-N
XLogP3.89
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.63
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-(4-methoxybutyl)-N-(2-methylpropyl)-1-phenyl-N-[(3S)-5-prop-1-en-2-ylpiperidin-3-yl]triazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxybutyl)-N-(2-methylpropyl)-1-phenyl-N-[(3S)-5-prop-1-en-2-ylpiperidin-3-yl]triazole-4-carboxamide?
The IUPAC name of 5-(4-methoxybutyl)-N-(2-methylpropyl)-1-phenyl-N-[(3S)-5-prop-1-en-2-ylpiperidin-3-yl]triazole-4-carboxamide (CID 163962055) is 5-(4-methoxybutyl)-N-(2-methylpropyl)-1-phenyl-N-[(3S)-5-prop-1-en-2-ylpiperidin-3-yl]triazole-4-carboxamide.
What is the SMILES notation for 5-(4-methoxybutyl)-N-(2-methylpropyl)-1-phenyl-N-[(3S)-5-prop-1-en-2-ylpiperidin-3-yl]triazole-4-carboxamide?
The canonical SMILES for 5-(4-methoxybutyl)-N-(2-methylpropyl)-1-phenyl-N-[(3S)-5-prop-1-en-2-ylpiperidin-3-yl]triazole-4-carboxamide is C=C(C)C1CNC[C@@H](N(CC(C)C)C(=O)c2nnn(-c3ccccc3)c2CCCCOC)C1.
What is the InChIKey of 5-(4-methoxybutyl)-N-(2-methylpropyl)-1-phenyl-N-[(3S)-5-prop-1-en-2-ylpiperidin-3-yl]triazole-4-carboxamide?
The InChIKey is SIJIRXJLIQOTBO-YANBTOMASA-N. The full InChI is InChI=1S/C26H39N5O2/c1-19(2)18-30(23-15-21(20(3)4)16-27-17-23)26(32)25-24(13-9-10-14-33-5)31(29-28-25)22-11-7-6-8-12-22/h6-8,11-12,19,21,23,27H,3,9-10,13-18H2,1-2,4-5H3/t21?,23-/m0/s1.
What are the key properties of 5-(4-methoxybutyl)-N-(2-methylpropyl)-1-phenyl-N-[(3S)-5-prop-1-en-2-ylpiperidin-3-yl]triazole-4-carboxamide?
5-(4-methoxybutyl)-N-(2-methylpropyl)-1-phenyl-N-[(3S)-5-prop-1-en-2-ylpiperidin-3-yl]triazole-4-carboxamide has a molecular weight of 453.63 g/mol, XLogP of 3.89, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxybutyl)-N-(2-methylpropyl)-1-phenyl-N-[(3S)-5-prop-1-en-2-ylpiperidin-3-yl]triazole-4-carboxamide is sourced from PubChem (CID 163962055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).