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'}

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Related Compounds

N-[(3S,5R)-5-acetylpiperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)-1-phenyltriazole-4-carboxamide;hydrochloride
CID 67321195
5-(4-methoxybutyl)-N-(2-methylpropyl)-1-phenyl-N-[(3S)-piperidin-3-yl]triazole-4-carboxamide
CID 58355664
methyl (3R,5S)-5-[[5-(4-methoxybutyl)-1-(4-methoxyphenyl)triazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate
CID 143914441
(3R,5S)-5-[[5-(4-methoxybutyl)-1-(4-methoxyphenyl)triazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-1,3-dicarboxylic acid
CID 68663918
1-(2-chlorophenyl)-5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]triazole-4-carboxamide
CID 58355711
(3R,5S)-5-[[5-(4-methoxybutyl)-1-phenyltriazole-4-carbonyl]-(2-methylpropyl)amino]-3-methylpiperidine-1,3-dicarboxylic acid
CID 123842935
but-2-enedioic acid;1-(2-fluorophenyl)-N-[(3S,5R)-5-(1-hydroxy-2-methylpropyl)piperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide
CID 68665130
(3S,5R)-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(1-hydroxy-2-methylpropyl)piperidine-1-carboxylic acid
CID 70872313
(3R,5S)-3-[cyclopropyl(hydroxy)methyl]-5-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylic acid
CID 70872169
but-2-enedioic acid;2-ethoxy-5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenylimidazole-4-carboxamide
CID 67321997
4-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-2-oxo-3-phenyl-1H-imidazole-5-carboxamide
CID 58355369
5-butyl-1-(2-fluorophenyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]triazole-4-carboxamide
CID 58355580

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).