1-[3-[(4-tert-butyltriazol-1-yl)methyl]piperidin-1-yl]-2-(furan-2-yl)ethane-1,2-dione

C18H24N4O3 — CID 46988925

IUPAC1-[3-[(4-tert-butyltriazol-1-yl)methyl]piperidin-1-yl]-2-(furan-2-yl)ethane-1,2-dione
SMILESCC(C)(C)c1cn(CC2CCCN(C(=O)C(=O)c3ccco3)C2)nn1
InChIInChI=1S/C18H24N4O3/c1-18(2,3)15-12-22(20-19-15)11-13-6-4-8-21(10-13)17(24)16(23)14-7-5-9-25-14/h5,7,9,12-13H,4,6,8,10-11H2,1-3H3
InChIKeyACWAKCZQFKLRIG-UHFFFAOYSA-N
MW344.42 g/mol
LogP2.29
Rot. Bonds4

About 1-[3-[(4-tert-butyltriazol-1-yl)methyl]piperidin-1-yl]-2-(furan-2-yl)ethane-1,2-dione

1-[3-[(4-tert-butyltriazol-1-yl)methyl]piperidin-1-yl]-2-(furan-2-yl)ethane-1,2-dione (PubChem CID 46988925) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is 1-[3-[(4-tert-butyltriazol-1-yl)methyl]piperidin-1-yl]-2-(furan-2-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[3-[(4-tert-butyltriazol-1-yl)methyl]piperidin-1-yl]-2-(furan-2-yl)ethane-1,2-dione
PubChem CID46988925
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name1-[3-[(4-tert-butyltriazol-1-yl)methyl]piperidin-1-yl]-2-(furan-2-yl)ethane-1,2-dione
SMILESCC(C)(C)c1cn(CC2CCCN(C(=O)C(=O)c3ccco3)C2)nn1
InChIInChI=1S/C18H24N4O3/c1-18(2,3)15-12-22(20-19-15)11-13-6-4-8-21(10-13)17(24)16(23)14-7-5-9-25-14/h5,7,9,12-13H,4,6,8,10-11H2,1-3H3
InChIKeyACWAKCZQFKLRIG-UHFFFAOYSA-N
XLogP2.29
TPSA81.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

[3-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 46997964
[3-[(4-tert-butyltriazol-1-yl)methyl]piperidin-1-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
CID 46992391
[3-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]piperidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone
CID 46986931
1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 75260817
1-[(3R)-3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]ethanone
CID 129495083
tert-butyl 3-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidine-1-carboxylate
CID 121208608
tert-butyl 3-[[2-(furan-2-yl)-2-oxoethoxy]methyl]piperidine-1-carboxylate
CID 71631225
1-[3-[3-[[4-(2-aminopropan-2-yl)triazol-1-yl]methyl]piperidin-1-yl]-3-oxopropyl]piperidin-2-one
CID 46983393
(3-chloropiperidin-1-yl)-(furan-2-yl)methanone
CID 63392823
1-[[1-[(4-methylphenyl)carbamoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 50952503
1-[[(3R)-1-[(4-methylphenyl)carbamoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 95121607
1-[4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl]-2-(furan-2-yl)ethane-1,2-dione
CID 70735365

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-tert-butyltriazol-1-yl)methyl]piperidin-1-yl]-2-(furan-2-yl)ethane-1,2-dione?
The IUPAC name of 1-[3-[(4-tert-butyltriazol-1-yl)methyl]piperidin-1-yl]-2-(furan-2-yl)ethane-1,2-dione (CID 46988925) is 1-[3-[(4-tert-butyltriazol-1-yl)methyl]piperidin-1-yl]-2-(furan-2-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[3-[(4-tert-butyltriazol-1-yl)methyl]piperidin-1-yl]-2-(furan-2-yl)ethane-1,2-dione?
The canonical SMILES for 1-[3-[(4-tert-butyltriazol-1-yl)methyl]piperidin-1-yl]-2-(furan-2-yl)ethane-1,2-dione is CC(C)(C)c1cn(CC2CCCN(C(=O)C(=O)c3ccco3)C2)nn1.
What is the InChIKey of 1-[3-[(4-tert-butyltriazol-1-yl)methyl]piperidin-1-yl]-2-(furan-2-yl)ethane-1,2-dione?
The InChIKey is ACWAKCZQFKLRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-18(2,3)15-12-22(20-19-15)11-13-6-4-8-21(10-13)17(24)16(23)14-7-5-9-25-14/h5,7,9,12-13H,4,6,8,10-11H2,1-3H3.
What are the key properties of 1-[3-[(4-tert-butyltriazol-1-yl)methyl]piperidin-1-yl]-2-(furan-2-yl)ethane-1,2-dione?
1-[3-[(4-tert-butyltriazol-1-yl)methyl]piperidin-1-yl]-2-(furan-2-yl)ethane-1,2-dione has a molecular weight of 344.42 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-tert-butyltriazol-1-yl)methyl]piperidin-1-yl]-2-(furan-2-yl)ethane-1,2-dione is sourced from PubChem (CID 46988925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).