3-[(3S)-1-[3-(1,3-benzodioxol-5-yl)propanoyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one

C19H24N4O4 — CID 95228814

IUPAC3-[(3S)-1-[3-(1,3-benzodioxol-5-yl)propanoyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c([C@H]2CCCN(C(=O)CCc3ccc4c(c3)OCO4)C2)n[nH]c1=O
InChIInChI=1S/C19H24N4O4/c1-2-23-18(20-21-19(23)25)14-4-3-9-22(11-14)17(24)8-6-13-5-7-15-16(10-13)27-12-26-15/h5,7,10,14H,2-4,6,8-9,11-12H2,1H3,(H,21,25)/t14-/m0/s1
InChIKeyHZPMXRIQRVPTHV-AWEZNQCLSA-N
MW372.43 g/mol
LogP1.66
Rot. Bonds5

About 3-[(3S)-1-[3-(1,3-benzodioxol-5-yl)propanoyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one

3-[(3S)-1-[3-(1,3-benzodioxol-5-yl)propanoyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 95228814) has the molecular formula C19H24N4O4 and a molecular weight of 372.43 g/mol. Its IUPAC name is 3-[(3S)-1-[3-(1,3-benzodioxol-5-yl)propanoyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(3S)-1-[3-(1,3-benzodioxol-5-yl)propanoyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID95228814
Molecular FormulaC19H24N4O4
Molecular Weight372.43 g/mol
Exact Mass372.18
IUPAC Name3-[(3S)-1-[3-(1,3-benzodioxol-5-yl)propanoyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c([C@H]2CCCN(C(=O)CCc3ccc4c(c3)OCO4)C2)n[nH]c1=O
InChIInChI=1S/C19H24N4O4/c1-2-23-18(20-21-19(23)25)14-4-3-9-22(11-14)17(24)8-6-13-5-7-15-16(10-13)27-12-26-15/h5,7,10,14H,2-4,6,8-9,11-12H2,1H3,(H,21,25)/t14-/m0/s1
InChIKeyHZPMXRIQRVPTHV-AWEZNQCLSA-N
XLogP1.66
TPSA89.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one
CID 107224750
3-[(3R)-1-[3-(1H-benzimidazol-2-yl)propanoyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 95218585
4-ethyl-3-[1-[3-(4-methoxyphenyl)propanoyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 136515190
1-[(3S)-1-[3-(1,3-benzodioxol-5-yl)propanoyl]piperidin-3-yl]imidazolidin-2-one
CID 95591095
1-[3-[3-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropyl]-4,6-dimethylpyrimidin-2-one
CID 56702577
3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 79029482
1-[(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 29217233
3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]propan-1-one
CID 96571291
4-[(3R)-3-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-oxo-N-(1,3,4-thiadiazol-2-yl)butanamide
CID 95198163
3-[3-(1,3-benzodioxol-5-yl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 78081792
(1R,5S)-3-[3-(1,3-benzodioxol-5-yl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133113910
2-(1,3-benzodioxol-5-yl)-1-[3-(1-methylpyrazol-4-yl)piperidin-1-yl]ethanone
CID 134161641

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[3-(1,3-benzodioxol-5-yl)propanoyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(3S)-1-[3-(1,3-benzodioxol-5-yl)propanoyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one (CID 95228814) is 3-[(3S)-1-[3-(1,3-benzodioxol-5-yl)propanoyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(3S)-1-[3-(1,3-benzodioxol-5-yl)propanoyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(3S)-1-[3-(1,3-benzodioxol-5-yl)propanoyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c([C@H]2CCCN(C(=O)CCc3ccc4c(c3)OCO4)C2)n[nH]c1=O.
What is the InChIKey of 3-[(3S)-1-[3-(1,3-benzodioxol-5-yl)propanoyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is HZPMXRIQRVPTHV-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H24N4O4/c1-2-23-18(20-21-19(23)25)14-4-3-9-22(11-14)17(24)8-6-13-5-7-15-16(10-13)27-12-26-15/h5,7,10,14H,2-4,6,8-9,11-12H2,1H3,(H,21,25)/t14-/m0/s1.
What are the key properties of 3-[(3S)-1-[3-(1,3-benzodioxol-5-yl)propanoyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one?
3-[(3S)-1-[3-(1,3-benzodioxol-5-yl)propanoyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 372.43 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-[3-(1,3-benzodioxol-5-yl)propanoyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 95228814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).