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

C20H33N5O3 — CID 26338863

IUPAC1-[(3S)-1-(3-cyclohexylpropanoyl)piperidin-3-yl]-N-(2-methoxyethyl)triazole-4-carboxamide
SMILESCOCCNC(=O)c1cn([C@H]2CCCN(C(=O)CCC3CCCCC3)C2)nn1
InChIInChI=1S/C20H33N5O3/c1-28-13-11-21-20(27)18-15-25(23-22-18)17-8-5-12-24(14-17)19(26)10-9-16-6-3-2-4-7-16/h15-17H,2-14H2,1H3,(H,21,27)/t17-/m0/s1
InChIKeyROLOWTJKFAYSJA-KRWDZBQOSA-N
MW391.52 g/mol
LogP2.18
Rot. Bonds8

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

1-[(3S)-1-(3-cyclohexylpropanoyl)piperidin-3-yl]-N-(2-methoxyethyl)triazole-4-carboxamide (PubChem CID 26338863) has the molecular formula C20H33N5O3 and a molecular weight of 391.52 g/mol. Its IUPAC name is 1-[(3S)-1-(3-cyclohexylpropanoyl)piperidin-3-yl]-N-(2-methoxyethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3S)-1-(3-cyclohexylpropanoyl)piperidin-3-yl]-N-(2-methoxyethyl)triazole-4-carboxamide
PubChem CID26338863
Molecular FormulaC20H33N5O3
Molecular Weight391.52 g/mol
Exact Mass391.26
IUPAC Name1-[(3S)-1-(3-cyclohexylpropanoyl)piperidin-3-yl]-N-(2-methoxyethyl)triazole-4-carboxamide
SMILESCOCCNC(=O)c1cn([C@H]2CCCN(C(=O)CCC3CCCCC3)C2)nn1
InChIInChI=1S/C20H33N5O3/c1-28-13-11-21-20(27)18-15-25(23-22-18)17-8-5-12-24(14-17)19(26)10-9-16-6-3-2-4-7-16/h15-17H,2-14H2,1H3,(H,21,27)/t17-/m0/s1
InChIKeyROLOWTJKFAYSJA-KRWDZBQOSA-N
XLogP2.18
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 52.18
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-cyclohexylpropanoyl)piperidin-3-yl]-N-(2-methoxyethyl)triazole-4-carboxamide
CID 45239626
1-[1-(3,3-dimethylbutanoyl)piperidin-3-yl]-N-(2-methoxyethyl)triazole-4-carboxamide
CID 45233837
1-[(3S)-1-(3,3-dimethylbutanoyl)piperidin-3-yl]-N-(2-methoxyethyl)triazole-4-carboxamide
CID 25290420
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-[1-(3-cyclopentylpropanoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 75356198
N-(2-cyclohexylethyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 119725715
1-[(3R)-1-(2-fluorophenyl)sulfonylpiperidin-3-yl]-N-(2-methoxyethyl)triazole-4-carboxamide
CID 42348901
N-(3-oxo-3-piperidin-1-ylpropyl)-1-piperidin-4-yltriazole-4-carboxamide
CID 119718616
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
methyl 1-(3-cyclopentylpropanoyl)piperidine-3-carboxylate
CID 78919049

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-(3-cyclohexylpropanoyl)piperidin-3-yl]-N-(2-methoxyethyl)triazole-4-carboxamide?
The IUPAC name of 1-[(3S)-1-(3-cyclohexylpropanoyl)piperidin-3-yl]-N-(2-methoxyethyl)triazole-4-carboxamide (CID 26338863) is 1-[(3S)-1-(3-cyclohexylpropanoyl)piperidin-3-yl]-N-(2-methoxyethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[(3S)-1-(3-cyclohexylpropanoyl)piperidin-3-yl]-N-(2-methoxyethyl)triazole-4-carboxamide?
The canonical SMILES for 1-[(3S)-1-(3-cyclohexylpropanoyl)piperidin-3-yl]-N-(2-methoxyethyl)triazole-4-carboxamide is COCCNC(=O)c1cn([C@H]2CCCN(C(=O)CCC3CCCCC3)C2)nn1.
What is the InChIKey of 1-[(3S)-1-(3-cyclohexylpropanoyl)piperidin-3-yl]-N-(2-methoxyethyl)triazole-4-carboxamide?
The InChIKey is ROLOWTJKFAYSJA-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H33N5O3/c1-28-13-11-21-20(27)18-15-25(23-22-18)17-8-5-12-24(14-17)19(26)10-9-16-6-3-2-4-7-16/h15-17H,2-14H2,1H3,(H,21,27)/t17-/m0/s1.
What are the key properties of 1-[(3S)-1-(3-cyclohexylpropanoyl)piperidin-3-yl]-N-(2-methoxyethyl)triazole-4-carboxamide?
1-[(3S)-1-(3-cyclohexylpropanoyl)piperidin-3-yl]-N-(2-methoxyethyl)triazole-4-carboxamide has a molecular weight of 391.52 g/mol, XLogP of 2.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-(3-cyclohexylpropanoyl)piperidin-3-yl]-N-(2-methoxyethyl)triazole-4-carboxamide is sourced from PubChem (CID 26338863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).