1-[2-(azepan-1-ylmethyl)piperidin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone

C18H31N5O — CID 46957667

IUPAC1-[2-(azepan-1-ylmethyl)piperidin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone
SMILESCc1nc(C)n(CC(=O)N2CCCCC2CN2CCCCCC2)n1
InChIInChI=1S/C18H31N5O/c1-15-19-16(2)23(20-15)14-18(24)22-12-8-5-9-17(22)13-21-10-6-3-4-7-11-21/h17H,3-14H2,1-2H3
InChIKeyCASXCZSPXYWACI-UHFFFAOYSA-N
MW333.48 g/mol
LogP2.15
Rot. Bonds4

About 1-[2-(azepan-1-ylmethyl)piperidin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone

1-[2-(azepan-1-ylmethyl)piperidin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone (PubChem CID 46957667) has the molecular formula C18H31N5O and a molecular weight of 333.48 g/mol. Its IUPAC name is 1-[2-(azepan-1-ylmethyl)piperidin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[2-(azepan-1-ylmethyl)piperidin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone
PubChem CID46957667
Molecular FormulaC18H31N5O
Molecular Weight333.48 g/mol
Exact Mass333.25
IUPAC Name1-[2-(azepan-1-ylmethyl)piperidin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone
SMILESCc1nc(C)n(CC(=O)N2CCCCC2CN2CCCCCC2)n1
InChIInChI=1S/C18H31N5O/c1-15-19-16(2)23(20-15)14-18(24)22-12-8-5-9-17(22)13-21-10-6-3-4-7-11-21/h17H,3-14H2,1-2H3
InChIKeyCASXCZSPXYWACI-UHFFFAOYSA-N
XLogP2.15
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[2-(azepan-1-ylmethyl)piperidin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone with MolForge

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Related Compounds

1-[2-(2-Ethylpiperidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
CID 45803389
1-[2-(2-Methylpiperidin-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
CID 47138867
3-[2-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 53577472
2-[2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]-N-(1-ethylpiperidin-4-yl)acetamide
CID 53588470
2-[3-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 53608707
1-[3-[2-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]propyl]pyrrolidin-2-one
CID 53616637
1-cyclopentyl-4-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-2-methylpropanoyl]-1,4-diazepane
CID 70773595
1-(4-Cyclopentyl-1,4-diazepan-1-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]ethanone
CID 71984099
1-[3-[1-(Cyclopropylmethyl)piperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
CID 110263069
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-[(2R)-2-(2-methylpropyl)azepan-1-yl]ethanone
CID 95932659
2,5-dimethyl-N-[2-(2-methylpiperidin-1-yl)ethyl]-1,2,4-triazole-3-carboxamide
CID 119036946
1-[3-(3,5-Dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-4,4,4-trifluorobutan-1-one
CID 72123595

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-ylmethyl)piperidin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-[2-(azepan-1-ylmethyl)piperidin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone (CID 46957667) is 1-[2-(azepan-1-ylmethyl)piperidin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-[2-(azepan-1-ylmethyl)piperidin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-[2-(azepan-1-ylmethyl)piperidin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone is Cc1nc(C)n(CC(=O)N2CCCCC2CN2CCCCCC2)n1.
What is the InChIKey of 1-[2-(azepan-1-ylmethyl)piperidin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone?
The InChIKey is CASXCZSPXYWACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O/c1-15-19-16(2)23(20-15)14-18(24)22-12-8-5-9-17(22)13-21-10-6-3-4-7-11-21/h17H,3-14H2,1-2H3.
What are the key properties of 1-[2-(azepan-1-ylmethyl)piperidin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone?
1-[2-(azepan-1-ylmethyl)piperidin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone has a molecular weight of 333.48 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepan-1-ylmethyl)piperidin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 46957667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).