[1-(4-methylbenzoyl)piperidin-4-yl]-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone

C21H27N5O2 — CID 131918079

IUPAC[1-(4-methylbenzoyl)piperidin-4-yl]-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCC(C(=O)N3CCCC(c4ncn[nH]4)C3)CC2)cc1
InChIInChI=1S/C21H27N5O2/c1-15-4-6-16(7-5-15)20(27)25-11-8-17(9-12-25)21(28)26-10-2-3-18(13-26)19-22-14-23-24-19/h4-7,14,17-18H,2-3,8-13H2,1H3,(H,22,23,24)
InChIKeyUULLCNVFVILAQH-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.37
Rot. Bonds3

About [1-(4-methylbenzoyl)piperidin-4-yl]-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone

[1-(4-methylbenzoyl)piperidin-4-yl]-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone (PubChem CID 131918079) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is [1-(4-methylbenzoyl)piperidin-4-yl]-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(4-methylbenzoyl)piperidin-4-yl]-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
PubChem CID131918079
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name[1-(4-methylbenzoyl)piperidin-4-yl]-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCC(C(=O)N3CCCC(c4ncn[nH]4)C3)CC2)cc1
InChIInChI=1S/C21H27N5O2/c1-15-4-6-16(7-5-15)20(27)25-11-8-17(9-12-25)21(28)26-10-2-3-18(13-26)19-22-14-23-24-19/h4-7,14,17-18H,2-3,8-13H2,1H3,(H,22,23,24)
InChIKeyUULLCNVFVILAQH-UHFFFAOYSA-N
XLogP2.37
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [1-(4-methylbenzoyl)piperidin-4-yl]-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone with MolForge

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Related Compounds

6-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
CID 99947738
2-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]-6-(4-methylbenzoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136860792
1-[4-[3-(5-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 110104108
(3-methylpiperidin-1-yl)-[1-(4-pyrimidin-5-ylbenzoyl)piperidin-4-yl]methanone
CID 134796273
[1-(4-methylbenzoyl)piperidin-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 118775973
pyrrolidin-2-yl-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone;dihydrochloride
CID 119889273
cyclohexyl-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110797446
cyclohexyl-[4-(4-methylbenzoyl)piperazin-1-yl]methanone
CID 110346969
(3S)-1-[1-(4-methylbenzoyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid
CID 119136477
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[1-(4-fluorobenzoyl)piperidin-4-yl]methanone
CID 55498022
tert-butyl 3-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate
CID 57080110
[(3R)-3-aminopyrrolidin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone
CID 119412708

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylbenzoyl)piperidin-4-yl]-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
The IUPAC name of [1-(4-methylbenzoyl)piperidin-4-yl]-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone (CID 131918079) is [1-(4-methylbenzoyl)piperidin-4-yl]-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [1-(4-methylbenzoyl)piperidin-4-yl]-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
The canonical SMILES for [1-(4-methylbenzoyl)piperidin-4-yl]-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone is Cc1ccc(C(=O)N2CCC(C(=O)N3CCCC(c4ncn[nH]4)C3)CC2)cc1.
What is the InChIKey of [1-(4-methylbenzoyl)piperidin-4-yl]-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
The InChIKey is UULLCNVFVILAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-15-4-6-16(7-5-15)20(27)25-11-8-17(9-12-25)21(28)26-10-2-3-18(13-26)19-22-14-23-24-19/h4-7,14,17-18H,2-3,8-13H2,1H3,(H,22,23,24).
What are the key properties of [1-(4-methylbenzoyl)piperidin-4-yl]-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
[1-(4-methylbenzoyl)piperidin-4-yl]-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone has a molecular weight of 381.48 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylbenzoyl)piperidin-4-yl]-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 131918079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).