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

C23H35N5O2 — CID 58355664

IUPAC5-(4-methoxybutyl)-N-(2-methylpropyl)-1-phenyl-N-[(3S)-piperidin-3-yl]triazole-4-carboxamide
SMILESCOCCCCc1c(C(=O)N(CC(C)C)[C@H]2CCCNC2)nnn1-c1ccccc1
InChIInChI=1S/C23H35N5O2/c1-18(2)17-27(20-12-9-14-24-16-20)23(29)22-21(13-7-8-15-30-3)28(26-25-22)19-10-5-4-6-11-19/h4-6,10-11,18,20,24H,7-9,12-17H2,1-3H3/t20-/m0/s1
InChIKeyXMNIGKPWYNIZEM-FQEVSTJZSA-N
MW413.57 g/mol
LogP3.09
Rot. Bonds10

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

5-(4-methoxybutyl)-N-(2-methylpropyl)-1-phenyl-N-[(3S)-piperidin-3-yl]triazole-4-carboxamide (PubChem CID 58355664) has the molecular formula C23H35N5O2 and a molecular weight of 413.57 g/mol. Its IUPAC name is 5-(4-methoxybutyl)-N-(2-methylpropyl)-1-phenyl-N-[(3S)-piperidin-3-yl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-(4-methoxybutyl)-N-(2-methylpropyl)-1-phenyl-N-[(3S)-piperidin-3-yl]triazole-4-carboxamide
PubChem CID58355664
Molecular FormulaC23H35N5O2
Molecular Weight413.57 g/mol
Exact Mass413.28
IUPAC Name5-(4-methoxybutyl)-N-(2-methylpropyl)-1-phenyl-N-[(3S)-piperidin-3-yl]triazole-4-carboxamide
SMILESCOCCCCc1c(C(=O)N(CC(C)C)[C@H]2CCCNC2)nnn1-c1ccccc1
InChIInChI=1S/C23H35N5O2/c1-18(2)17-27(20-12-9-14-24-16-20)23(29)22-21(13-7-8-15-30-3)28(26-25-22)19-10-5-4-6-11-19/h4-6,10-11,18,20,24H,7-9,12-17H2,1-3H3/t20-/m0/s1
InChIKeyXMNIGKPWYNIZEM-FQEVSTJZSA-N
XLogP3.09
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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)-5-prop-1-en-2-ylpiperidin-3-yl]triazole-4-carboxamide
CID 163962055
(3R,5S)-5-[[5-(4-methoxybutyl)-1-phenyltriazole-4-carbonyl]-(2-methylpropyl)amino]-3-methylpiperidine-1,3-dicarboxylic acid
CID 123842935
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
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
(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
1-(2-chlorophenyl)-5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]triazole-4-carboxamide
CID 58355711
(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
3-[(1R)-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-1-hydroxypropyl]piperidine-1-carboxylic acid
CID 118870577
N-[(3S,5R)-5-(1-hydroxyethyl)piperidin-3-yl]-5-(2-methoxyethoxymethyl)-1-(2-methylphenyl)-N-(2-methylpropyl)triazole-4-carboxamide
CID 58355350
tert-butyl (3S,5R)-3-[[1-(2,3-dihydro-1H-inden-5-yl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate
CID 58355365

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxybutyl)-N-(2-methylpropyl)-1-phenyl-N-[(3S)-piperidin-3-yl]triazole-4-carboxamide?
The IUPAC name of 5-(4-methoxybutyl)-N-(2-methylpropyl)-1-phenyl-N-[(3S)-piperidin-3-yl]triazole-4-carboxamide (CID 58355664) is 5-(4-methoxybutyl)-N-(2-methylpropyl)-1-phenyl-N-[(3S)-piperidin-3-yl]triazole-4-carboxamide.
What is the SMILES notation for 5-(4-methoxybutyl)-N-(2-methylpropyl)-1-phenyl-N-[(3S)-piperidin-3-yl]triazole-4-carboxamide?
The canonical SMILES for 5-(4-methoxybutyl)-N-(2-methylpropyl)-1-phenyl-N-[(3S)-piperidin-3-yl]triazole-4-carboxamide is COCCCCc1c(C(=O)N(CC(C)C)[C@H]2CCCNC2)nnn1-c1ccccc1.
What is the InChIKey of 5-(4-methoxybutyl)-N-(2-methylpropyl)-1-phenyl-N-[(3S)-piperidin-3-yl]triazole-4-carboxamide?
The InChIKey is XMNIGKPWYNIZEM-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H35N5O2/c1-18(2)17-27(20-12-9-14-24-16-20)23(29)22-21(13-7-8-15-30-3)28(26-25-22)19-10-5-4-6-11-19/h4-6,10-11,18,20,24H,7-9,12-17H2,1-3H3/t20-/m0/s1.
What are the key properties of 5-(4-methoxybutyl)-N-(2-methylpropyl)-1-phenyl-N-[(3S)-piperidin-3-yl]triazole-4-carboxamide?
5-(4-methoxybutyl)-N-(2-methylpropyl)-1-phenyl-N-[(3S)-piperidin-3-yl]triazole-4-carboxamide has a molecular weight of 413.57 g/mol, XLogP of 3.09, 10 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)-piperidin-3-yl]triazole-4-carboxamide is sourced from PubChem (CID 58355664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).