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

C17H28N6O2 — CID 118793004

IUPAC[1-(oxan-4-yl)piperidin-3-yl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone
SMILESO=C(C1CCCN(C2CCOCC2)C1)N1CCN(c2ncn[nH]2)CC1
InChIInChI=1S/C17H28N6O2/c24-16(21-6-8-22(9-7-21)17-18-13-19-20-17)14-2-1-5-23(12-14)15-3-10-25-11-4-15/h13-15H,1-12H2,(H,18,19,20)
InChIKeyAAMNUIJAHSCUHN-UHFFFAOYSA-N
MW348.45 g/mol
LogP0.34
Rot. Bonds3

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

[1-(oxan-4-yl)piperidin-3-yl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone (PubChem CID 118793004) has the molecular formula C17H28N6O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is [1-(oxan-4-yl)piperidin-3-yl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(oxan-4-yl)piperidin-3-yl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone
PubChem CID118793004
Molecular FormulaC17H28N6O2
Molecular Weight348.45 g/mol
Exact Mass348.23
IUPAC Name[1-(oxan-4-yl)piperidin-3-yl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone
SMILESO=C(C1CCCN(C2CCOCC2)C1)N1CCN(c2ncn[nH]2)CC1
InChIInChI=1S/C17H28N6O2/c24-16(21-6-8-22(9-7-21)17-18-13-19-20-17)14-2-1-5-23(12-14)15-3-10-25-11-4-15/h13-15H,1-12H2,(H,18,19,20)
InChIKeyAAMNUIJAHSCUHN-UHFFFAOYSA-N
XLogP0.34
TPSA77.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(oxan-4-yl)piperidin-3-yl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone?
The IUPAC name of [1-(oxan-4-yl)piperidin-3-yl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone (CID 118793004) is [1-(oxan-4-yl)piperidin-3-yl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(oxan-4-yl)piperidin-3-yl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(oxan-4-yl)piperidin-3-yl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone is O=C(C1CCCN(C2CCOCC2)C1)N1CCN(c2ncn[nH]2)CC1.
What is the InChIKey of [1-(oxan-4-yl)piperidin-3-yl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone?
The InChIKey is AAMNUIJAHSCUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O2/c24-16(21-6-8-22(9-7-21)17-18-13-19-20-17)14-2-1-5-23(12-14)15-3-10-25-11-4-15/h13-15H,1-12H2,(H,18,19,20).
What are the key properties of [1-(oxan-4-yl)piperidin-3-yl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone?
[1-(oxan-4-yl)piperidin-3-yl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone has a molecular weight of 348.45 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 [1-(oxan-4-yl)piperidin-3-yl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 118793004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).