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

C16H27N5O2 — CID 56885449

IUPAC2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]ethanone
SMILESCc1nc(C)n(CC(=O)N2CCC(N3CCC(O)CC3)CC2)n1
InChIInChI=1S/C16H27N5O2/c1-12-17-13(2)21(18-12)11-16(23)20-7-3-14(4-8-20)19-9-5-15(22)6-10-19/h14-15,22H,3-11H2,1-2H3
InChIKeyFIDFSGOAGWKMOX-UHFFFAOYSA-N
MW321.43 g/mol
LogP0.34
Rot. Bonds3

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

2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]ethanone (PubChem CID 56885449) has the molecular formula C16H27N5O2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]ethanone
PubChem CID56885449
Molecular FormulaC16H27N5O2
Molecular Weight321.43 g/mol
Exact Mass321.22
IUPAC Name2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]ethanone
SMILESCc1nc(C)n(CC(=O)N2CCC(N3CCC(O)CC3)CC2)n1
InChIInChI=1S/C16H27N5O2/c1-12-17-13(2)21(18-12)11-16(23)20-7-3-14(4-8-20)19-9-5-15(22)6-10-19/h14-15,22H,3-11H2,1-2H3
InChIKeyFIDFSGOAGWKMOX-UHFFFAOYSA-N
XLogP0.34
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]ethanone (CID 56885449) is 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]ethanone is Cc1nc(C)n(CC(=O)N2CCC(N3CCC(O)CC3)CC2)n1.
What is the InChIKey of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]ethanone?
The InChIKey is FIDFSGOAGWKMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O2/c1-12-17-13(2)21(18-12)11-16(23)20-7-3-14(4-8-20)19-9-5-15(22)6-10-19/h14-15,22H,3-11H2,1-2H3.
What are the key properties of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]ethanone?
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]ethanone has a molecular weight of 321.43 g/mol, XLogP of 0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 56885449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).