[1-[1-(2-cyclohexylethyl)triazole-4-carbonyl]piperidin-3-yl]-(1-methylimidazol-2-yl)methanone

C21H30N6O2 — CID 45171696

IUPAC[1-[1-(2-cyclohexylethyl)triazole-4-carbonyl]piperidin-3-yl]-(1-methylimidazol-2-yl)methanone
SMILESCn1ccnc1C(=O)C1CCCN(C(=O)c2cn(CCC3CCCCC3)nn2)C1
InChIInChI=1S/C21H30N6O2/c1-25-13-10-22-20(25)19(28)17-8-5-11-26(14-17)21(29)18-15-27(24-23-18)12-9-16-6-3-2-4-7-16/h10,13,15-17H,2-9,11-12,14H2,1H3
InChIKeyPZEFLGFSLQJYGD-UHFFFAOYSA-N
MW398.51 g/mol
LogP2.72
Rot. Bonds6

About [1-[1-(2-cyclohexylethyl)triazole-4-carbonyl]piperidin-3-yl]-(1-methylimidazol-2-yl)methanone

[1-[1-(2-cyclohexylethyl)triazole-4-carbonyl]piperidin-3-yl]-(1-methylimidazol-2-yl)methanone (PubChem CID 45171696) has the molecular formula C21H30N6O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is [1-[1-(2-cyclohexylethyl)triazole-4-carbonyl]piperidin-3-yl]-(1-methylimidazol-2-yl)methanone.

Molecular Properties

Compound Name[1-[1-(2-cyclohexylethyl)triazole-4-carbonyl]piperidin-3-yl]-(1-methylimidazol-2-yl)methanone
PubChem CID45171696
Molecular FormulaC21H30N6O2
Molecular Weight398.51 g/mol
Exact Mass398.24
IUPAC Name[1-[1-(2-cyclohexylethyl)triazole-4-carbonyl]piperidin-3-yl]-(1-methylimidazol-2-yl)methanone
SMILESCn1ccnc1C(=O)C1CCCN(C(=O)c2cn(CCC3CCCCC3)nn2)C1
InChIInChI=1S/C21H30N6O2/c1-25-13-10-22-20(25)19(28)17-8-5-11-26(14-17)21(29)18-15-27(24-23-18)12-9-16-6-3-2-4-7-16/h10,13,15-17H,2-9,11-12,14H2,1H3
InChIKeyPZEFLGFSLQJYGD-UHFFFAOYSA-N
XLogP2.72
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3R)-N-(cyclohexylmethyl)-3-(1-methylimidazole-2-carbonyl)piperidine-1-carboxamide
CID 126453049
[1-(2-cyclohexylethyl)triazol-4-yl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 45176698
(1-methylimidazol-2-yl)-[1-(5-propan-2-yl-1,2-oxazole-3-carbonyl)piperidin-3-yl]methanone
CID 70723610
(1-methylimidazol-2-yl)-[(3S)-1-(5-methyl-1-propylpyrazole-4-carbonyl)piperidin-3-yl]methanone
CID 95125513
[1-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperidin-3-yl]-(1-methylimidazol-2-yl)methanone
CID 70786107
[(3S)-3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-(1-methylimidazol-2-yl)methanone
CID 31053519
[1-(2H-benzotriazole-5-carbonyl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanone
CID 70742832
1-[2-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl]piperidin-2-one
CID 45189605
1-[1-(2-aminoethyl)triazole-4-carbonyl]-N-methylpiperidine-3-carboxamide
CID 103195300
[1-(cyclohexylmethyl)triazol-4-yl]-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 25491092
[1-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]piperidin-3-yl]-(1-methylimidazol-2-yl)methanone
CID 70786688
[(3S)-1-(1-benzoxepine-4-carbonyl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanone
CID 96581220

Frequently Asked Questions

What is the IUPAC name of [1-[1-(2-cyclohexylethyl)triazole-4-carbonyl]piperidin-3-yl]-(1-methylimidazol-2-yl)methanone?
The IUPAC name of [1-[1-(2-cyclohexylethyl)triazole-4-carbonyl]piperidin-3-yl]-(1-methylimidazol-2-yl)methanone (CID 45171696) is [1-[1-(2-cyclohexylethyl)triazole-4-carbonyl]piperidin-3-yl]-(1-methylimidazol-2-yl)methanone.
What is the SMILES notation for [1-[1-(2-cyclohexylethyl)triazole-4-carbonyl]piperidin-3-yl]-(1-methylimidazol-2-yl)methanone?
The canonical SMILES for [1-[1-(2-cyclohexylethyl)triazole-4-carbonyl]piperidin-3-yl]-(1-methylimidazol-2-yl)methanone is Cn1ccnc1C(=O)C1CCCN(C(=O)c2cn(CCC3CCCCC3)nn2)C1.
What is the InChIKey of [1-[1-(2-cyclohexylethyl)triazole-4-carbonyl]piperidin-3-yl]-(1-methylimidazol-2-yl)methanone?
The InChIKey is PZEFLGFSLQJYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2/c1-25-13-10-22-20(25)19(28)17-8-5-11-26(14-17)21(29)18-15-27(24-23-18)12-9-16-6-3-2-4-7-16/h10,13,15-17H,2-9,11-12,14H2,1H3.
What are the key properties of [1-[1-(2-cyclohexylethyl)triazole-4-carbonyl]piperidin-3-yl]-(1-methylimidazol-2-yl)methanone?
[1-[1-(2-cyclohexylethyl)triazole-4-carbonyl]piperidin-3-yl]-(1-methylimidazol-2-yl)methanone has a molecular weight of 398.51 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(2-cyclohexylethyl)triazole-4-carbonyl]piperidin-3-yl]-(1-methylimidazol-2-yl)methanone is sourced from PubChem (CID 45171696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).