2-[(1R,3R)-3-methylcyclohexyl]-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone

C16H26N4O — CID 129370373

IUPAC2-[(1R,3R)-3-methylcyclohexyl]-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
SMILESC[C@@H]1CCC[C@@H](CC(=O)N2CCC[C@H](n3cncn3)C2)C1
InChIInChI=1S/C16H26N4O/c1-13-4-2-5-14(8-13)9-16(21)19-7-3-6-15(10-19)20-12-17-11-18-20/h11-15H,2-10H2,1H3/t13-,14-,15+/m1/s1
InChIKeyASCIWNSFHMHJMU-KFWWJZLASA-N
MW290.41 g/mol
LogP2.66
Rot. Bonds3

About 2-[(1R,3R)-3-methylcyclohexyl]-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone

2-[(1R,3R)-3-methylcyclohexyl]-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone (PubChem CID 129370373) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is 2-[(1R,3R)-3-methylcyclohexyl]-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(1R,3R)-3-methylcyclohexyl]-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
PubChem CID129370373
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC Name2-[(1R,3R)-3-methylcyclohexyl]-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
SMILESC[C@@H]1CCC[C@@H](CC(=O)N2CCC[C@H](n3cncn3)C2)C1
InChIInChI=1S/C16H26N4O/c1-13-4-2-5-14(8-13)9-16(21)19-7-3-6-15(10-19)20-12-17-11-18-20/h11-15H,2-10H2,1H3/t13-,14-,15+/m1/s1
InChIKeyASCIWNSFHMHJMU-KFWWJZLASA-N
XLogP2.66
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(1R,3R)-3-methylcyclohexyl]-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

1-[2-(3-methylcyclohexyl)acetyl]piperidine-3-carboxylic acid
CID 119167914
2-(2-methylpropylsulfonyl)-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
CID 95736565
2-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
CID 95770227
2-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
CID 95770230
3-(2-methylpropylsulfonyl)-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
CID 95736560
2-[(5-methyl-1,2-oxazol-3-yl)oxy]-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
CID 95736420
N-[(1S)-3-oxo-1-thiophen-2-yl-3-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propyl]acetamide
CID 95761364
(2,5-dimethylthiophen-3-yl)-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 86768302
[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 95736438
(3R)-N-[2-(dimethylamino)pyrimidin-5-yl]-3-(1,2,4-triazol-1-yl)piperidine-1-carboxamide
CID 124590792
5-(4-methylphenyl)-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]pentan-1-one
CID 95736663
4-[3-(1,2,4-triazol-1-yl)piperidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 120673516

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3R)-3-methylcyclohexyl]-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[(1R,3R)-3-methylcyclohexyl]-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone (CID 129370373) is 2-[(1R,3R)-3-methylcyclohexyl]-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[(1R,3R)-3-methylcyclohexyl]-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[(1R,3R)-3-methylcyclohexyl]-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone is C[C@@H]1CCC[C@@H](CC(=O)N2CCC[C@H](n3cncn3)C2)C1.
What is the InChIKey of 2-[(1R,3R)-3-methylcyclohexyl]-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone?
The InChIKey is ASCIWNSFHMHJMU-KFWWJZLASA-N. The full InChI is InChI=1S/C16H26N4O/c1-13-4-2-5-14(8-13)9-16(21)19-7-3-6-15(10-19)20-12-17-11-18-20/h11-15H,2-10H2,1H3/t13-,14-,15+/m1/s1.
What are the key properties of 2-[(1R,3R)-3-methylcyclohexyl]-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone?
2-[(1R,3R)-3-methylcyclohexyl]-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone has a molecular weight of 290.41 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3R)-3-methylcyclohexyl]-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 129370373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).