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

C17H28N6O2 — CID 125173133

IUPAC[(3S)-1-(oxan-4-yl)piperidin-3-yl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone
SMILESO=C([C@H]1CCCN(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)/t14-/m0/s1
InChIKeyAAMNUIJAHSCUHN-AWEZNQCLSA-N
MW348.45 g/mol
LogP0.34
Rot. Bonds3

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

[(3S)-1-(oxan-4-yl)piperidin-3-yl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone (PubChem CID 125173133) has the molecular formula C17H28N6O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is [(3S)-1-(oxan-4-yl)piperidin-3-yl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(3S)-1-(oxan-4-yl)piperidin-3-yl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone
PubChem CID125173133
Molecular FormulaC17H28N6O2
Molecular Weight348.45 g/mol
Exact Mass348.23
IUPAC Name[(3S)-1-(oxan-4-yl)piperidin-3-yl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone
SMILESO=C([C@H]1CCCN(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)/t14-/m0/s1
InChIKeyAAMNUIJAHSCUHN-AWEZNQCLSA-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 [(3S)-1-(oxan-4-yl)piperidin-3-yl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone?
The IUPAC name of [(3S)-1-(oxan-4-yl)piperidin-3-yl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone (CID 125173133) is [(3S)-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 [(3S)-1-(oxan-4-yl)piperidin-3-yl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone?
The canonical SMILES for [(3S)-1-(oxan-4-yl)piperidin-3-yl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone is O=C([C@H]1CCCN(C2CCOCC2)C1)N1CCN(c2ncn[nH]2)CC1.
What is the InChIKey of [(3S)-1-(oxan-4-yl)piperidin-3-yl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone?
The InChIKey is AAMNUIJAHSCUHN-AWEZNQCLSA-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)/t14-/m0/s1.
What are the key properties of [(3S)-1-(oxan-4-yl)piperidin-3-yl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone?
[(3S)-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 [(3S)-1-(oxan-4-yl)piperidin-3-yl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 125173133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).