1-[(2S,4S)-2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

C18H26N4O2 — CID 97059346

IUPAC1-[(2S,4S)-2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESCCc1ccc([C@@H]2C[C@@H](C)CCN2C(=O)CCCn2cncn2)o1
InChIInChI=1S/C18H26N4O2/c1-3-15-6-7-17(24-15)16-11-14(2)8-10-22(16)18(23)5-4-9-21-13-19-12-20-21/h6-7,12-14,16H,3-5,8-11H2,1-2H3/t14-,16-/m0/s1
InChIKeyKUCGYLPMCKLHOD-HOCLYGCPSA-N
MW330.43 g/mol
LogP3.21
Rot. Bonds6

About 1-[(2S,4S)-2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

1-[(2S,4S)-2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (PubChem CID 97059346) has the molecular formula C18H26N4O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 1-[(2S,4S)-2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[(2S,4S)-2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
PubChem CID97059346
Molecular FormulaC18H26N4O2
Molecular Weight330.43 g/mol
Exact Mass330.21
IUPAC Name1-[(2S,4S)-2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESCCc1ccc([C@@H]2C[C@@H](C)CCN2C(=O)CCCn2cncn2)o1
InChIInChI=1S/C18H26N4O2/c1-3-15-6-7-17(24-15)16-11-14(2)8-10-22(16)18(23)5-4-9-21-13-19-12-20-21/h6-7,12-14,16H,3-5,8-11H2,1-2H3/t14-,16-/m0/s1
InChIKeyKUCGYLPMCKLHOD-HOCLYGCPSA-N
XLogP3.21
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-4-imidazol-1-ylbutan-1-one
CID 71926194
(2S)-1-[(2S,4S)-2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 129378101
1-[2-[(2R,4R)-2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid
CID 129470143
1-[2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-2-imidazol-1-ylpropan-1-one
CID 71993139
2-ethyl-6-[(2R,4R)-2-(5-ethylfuran-2-yl)-4-methylpiperidine-1-carbonyl]pyridazin-3-one
CID 97059361
1-[(2R)-2-(4-chlorophenyl)azepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 95980469
1-[(2S)-2-[(2R)-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 95311304
1-[2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 70728489
1-[(2R)-2-(5-ethylfuran-2-yl)azepan-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 95633128
1-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 95315184
N-[3-[(2R,4R)-4-methyl-2-(5-methylfuran-2-yl)piperidin-1-yl]-3-oxopropyl]prop-2-enamide
CID 166411128
1-cyclopropyl-1-[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea
CID 94179278

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The IUPAC name of 1-[(2S,4S)-2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (CID 97059346) is 1-[(2S,4S)-2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[(2S,4S)-2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for 1-[(2S,4S)-2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is CCc1ccc([C@@H]2C[C@@H](C)CCN2C(=O)CCCn2cncn2)o1.
What is the InChIKey of 1-[(2S,4S)-2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is KUCGYLPMCKLHOD-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H26N4O2/c1-3-15-6-7-17(24-15)16-11-14(2)8-10-22(16)18(23)5-4-9-21-13-19-12-20-21/h6-7,12-14,16H,3-5,8-11H2,1-2H3/t14-,16-/m0/s1.
What are the key properties of 1-[(2S,4S)-2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
1-[(2S,4S)-2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 330.43 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 97059346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).