1-[(3S)-1-(3,3-dimethylbutanoyl)piperidin-3-yl]-N-(2-methoxyethyl)triazole-4-carboxamide

C17H29N5O3 — CID 25290420

IUPAC1-[(3S)-1-(3,3-dimethylbutanoyl)piperidin-3-yl]-N-(2-methoxyethyl)triazole-4-carboxamide
SMILESCOCCNC(=O)c1cn([C@H]2CCCN(C(=O)CC(C)(C)C)C2)nn1
InChIInChI=1S/C17H29N5O3/c1-17(2,3)10-15(23)21-8-5-6-13(11-21)22-12-14(19-20-22)16(24)18-7-9-25-4/h12-13H,5-11H2,1-4H3,(H,18,24)/t13-/m0/s1
InChIKeyGMTULLXJZYBLAS-ZDUSSCGKSA-N
MW351.45 g/mol
LogP1.25
Rot. Bonds6

About 1-[(3S)-1-(3,3-dimethylbutanoyl)piperidin-3-yl]-N-(2-methoxyethyl)triazole-4-carboxamide

1-[(3S)-1-(3,3-dimethylbutanoyl)piperidin-3-yl]-N-(2-methoxyethyl)triazole-4-carboxamide (PubChem CID 25290420) has the molecular formula C17H29N5O3 and a molecular weight of 351.45 g/mol. Its IUPAC name is 1-[(3S)-1-(3,3-dimethylbutanoyl)piperidin-3-yl]-N-(2-methoxyethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3S)-1-(3,3-dimethylbutanoyl)piperidin-3-yl]-N-(2-methoxyethyl)triazole-4-carboxamide
PubChem CID25290420
Molecular FormulaC17H29N5O3
Molecular Weight351.45 g/mol
Exact Mass351.23
IUPAC Name1-[(3S)-1-(3,3-dimethylbutanoyl)piperidin-3-yl]-N-(2-methoxyethyl)triazole-4-carboxamide
SMILESCOCCNC(=O)c1cn([C@H]2CCCN(C(=O)CC(C)(C)C)C2)nn1
InChIInChI=1S/C17H29N5O3/c1-17(2,3)10-15(23)21-8-5-6-13(11-21)22-12-14(19-20-22)16(24)18-7-9-25-4/h12-13H,5-11H2,1-4H3,(H,18,24)/t13-/m0/s1
InChIKeyGMTULLXJZYBLAS-ZDUSSCGKSA-N
XLogP1.25
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 51.25
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

1-[1-(3,3-dimethylbutanoyl)piperidin-3-yl]-N-(2-methoxyethyl)triazole-4-carboxamide
CID 45233837
1-[1-(3-cyclohexylpropanoyl)piperidin-3-yl]-N-(2-methoxyethyl)triazole-4-carboxamide
CID 45239626
1-[(3S)-1-(3-cyclohexylpropanoyl)piperidin-3-yl]-N-(2-methoxyethyl)triazole-4-carboxamide
CID 26338863
1-[1-[2-(4-chlorophenyl)acetyl]piperidin-3-yl]-N-(2-methoxyethyl)triazole-4-carboxamide
CID 45250926
1-[(3R)-1-[2-(4-chlorophenyl)acetyl]piperidin-3-yl]-N-(2-methoxyethyl)triazole-4-carboxamide
CID 26398605
1-[(3R)-1-(2-fluorophenyl)sulfonylpiperidin-3-yl]-N-(2-methoxyethyl)triazole-4-carboxamide
CID 42348901
1-[1-(2-methoxyethylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79312191
N-(2-hydroxyethyl)-1-[(3S)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-3-yl]triazole-4-carboxamide
CID 95194251
tert-butyl 3-[4-(aziridine-1-carbonyl)triazol-1-yl]piperidine-1-carboxylate
CID 103954440
N-(2-methoxyethyl)-1-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]triazole-4-carboxamide
CID 29258547
1-(azetidin-3-yl)-N-(3-methoxypropyl)triazole-4-carboxamide
CID 79316040
N-(3-oxo-3-piperidin-1-ylpropyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 119718616

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-(3,3-dimethylbutanoyl)piperidin-3-yl]-N-(2-methoxyethyl)triazole-4-carboxamide?
The IUPAC name of 1-[(3S)-1-(3,3-dimethylbutanoyl)piperidin-3-yl]-N-(2-methoxyethyl)triazole-4-carboxamide (CID 25290420) is 1-[(3S)-1-(3,3-dimethylbutanoyl)piperidin-3-yl]-N-(2-methoxyethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[(3S)-1-(3,3-dimethylbutanoyl)piperidin-3-yl]-N-(2-methoxyethyl)triazole-4-carboxamide?
The canonical SMILES for 1-[(3S)-1-(3,3-dimethylbutanoyl)piperidin-3-yl]-N-(2-methoxyethyl)triazole-4-carboxamide is COCCNC(=O)c1cn([C@H]2CCCN(C(=O)CC(C)(C)C)C2)nn1.
What is the InChIKey of 1-[(3S)-1-(3,3-dimethylbutanoyl)piperidin-3-yl]-N-(2-methoxyethyl)triazole-4-carboxamide?
The InChIKey is GMTULLXJZYBLAS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H29N5O3/c1-17(2,3)10-15(23)21-8-5-6-13(11-21)22-12-14(19-20-22)16(24)18-7-9-25-4/h12-13H,5-11H2,1-4H3,(H,18,24)/t13-/m0/s1.
What are the key properties of 1-[(3S)-1-(3,3-dimethylbutanoyl)piperidin-3-yl]-N-(2-methoxyethyl)triazole-4-carboxamide?
1-[(3S)-1-(3,3-dimethylbutanoyl)piperidin-3-yl]-N-(2-methoxyethyl)triazole-4-carboxamide has a molecular weight of 351.45 g/mol, XLogP of 1.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-(3,3-dimethylbutanoyl)piperidin-3-yl]-N-(2-methoxyethyl)triazole-4-carboxamide is sourced from PubChem (CID 25290420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).