[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone

C16H18N4O3 — CID 95761462

IUPAC[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
SMILESO=C([C@@H]1COc2ccccc2O1)N1CCC[C@H](n2cncn2)C1
InChIInChI=1S/C16H18N4O3/c21-16(15-9-22-13-5-1-2-6-14(13)23-15)19-7-3-4-12(8-19)20-11-17-10-18-20/h1-2,5-6,10-12,15H,3-4,7-9H2/t12-,15-/m0/s1
InChIKeyIEUAUIAZEVKISE-WFASDCNBSA-N
MW314.34 g/mol
LogP1.28
Rot. Bonds2

About [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone

[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone (PubChem CID 95761462) has the molecular formula C16H18N4O3 and a molecular weight of 314.34 g/mol. Its IUPAC name is [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
PubChem CID95761462
Molecular FormulaC16H18N4O3
Molecular Weight314.34 g/mol
Exact Mass314.14
IUPAC Name[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
SMILESO=C([C@@H]1COc2ccccc2O1)N1CCC[C@H](n2cncn2)C1
InChIInChI=1S/C16H18N4O3/c21-16(15-9-22-13-5-1-2-6-14(13)23-15)19-7-3-4-12(8-19)20-11-17-10-18-20/h1-2,5-6,10-12,15H,3-4,7-9H2/t12-,15-/m0/s1
InChIKeyIEUAUIAZEVKISE-WFASDCNBSA-N
XLogP1.28
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]methanone
CID 95348926
[(4R)-3,4-dihydro-2H-chromen-4-yl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 95736761
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3R)-3-hydroxypiperidin-1-yl]methanone
CID 93032725
[(3R)-3-aminopiperidin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 86318992
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone
CID 99877286
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
[(3R)-3-(aminomethyl)piperidin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 86325084
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3R)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]methanone
CID 95978583
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3R)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]methanone
CID 95978581
[(1R,2R)-2-phenylcyclopropyl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 100840660
2,3-dihydro-1,4-benzodioxin-3-yl-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 62371476

Frequently Asked Questions

What is the IUPAC name of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone?
The IUPAC name of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone (CID 95761462) is [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone?
The canonical SMILES for [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone is O=C([C@@H]1COc2ccccc2O1)N1CCC[C@H](n2cncn2)C1.
What is the InChIKey of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone?
The InChIKey is IEUAUIAZEVKISE-WFASDCNBSA-N. The full InChI is InChI=1S/C16H18N4O3/c21-16(15-9-22-13-5-1-2-6-14(13)23-15)19-7-3-4-12(8-19)20-11-17-10-18-20/h1-2,5-6,10-12,15H,3-4,7-9H2/t12-,15-/m0/s1.
What are the key properties of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone?
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone has a molecular weight of 314.34 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 95761462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).