N-[[(3S)-1-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetyl]piperidin-3-yl]methyl]furan-2-carboxamide

C18H20N6O4 — CID 97283148

IUPACN-[[(3S)-1-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetyl]piperidin-3-yl]methyl]furan-2-carboxamide
SMILESO=C(NC[C@@H]1CCCN(C(=O)COc2ccc3nncn3n2)C1)c1ccco1
InChIInChI=1S/C18H20N6O4/c25-17(11-28-16-6-5-15-21-20-12-24(15)22-16)23-7-1-3-13(10-23)9-19-18(26)14-4-2-8-27-14/h2,4-6,8,12-13H,1,3,7,9-11H2,(H,19,26)/t13-/m0/s1
InChIKeyHPVVGXUADQKQKL-ZDUSSCGKSA-N
MW384.40 g/mol
LogP0.76
Rot. Bonds6

About N-[[(3S)-1-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetyl]piperidin-3-yl]methyl]furan-2-carboxamide

N-[[(3S)-1-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetyl]piperidin-3-yl]methyl]furan-2-carboxamide (PubChem CID 97283148) has the molecular formula C18H20N6O4 and a molecular weight of 384.40 g/mol. Its IUPAC name is N-[[(3S)-1-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetyl]piperidin-3-yl]methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[(3S)-1-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetyl]piperidin-3-yl]methyl]furan-2-carboxamide
PubChem CID97283148
Molecular FormulaC18H20N6O4
Molecular Weight384.40 g/mol
Exact Mass384.15
IUPAC NameN-[[(3S)-1-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetyl]piperidin-3-yl]methyl]furan-2-carboxamide
SMILESO=C(NC[C@@H]1CCCN(C(=O)COc2ccc3nncn3n2)C1)c1ccco1
InChIInChI=1S/C18H20N6O4/c25-17(11-28-16-6-5-15-21-20-12-24(15)22-16)23-7-1-3-13(10-23)9-19-18(26)14-4-2-8-27-14/h2,4-6,8,12-13H,1,3,7,9-11H2,(H,19,26)/t13-/m0/s1
InChIKeyHPVVGXUADQKQKL-ZDUSSCGKSA-N
XLogP0.76
TPSA114.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[3-(4-chlorophenyl)piperidin-1-yl]-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)ethanone
CID 90649407
N-[[(3R)-1-[2-(1,2-benzoxazol-3-yl)acetyl]piperidin-3-yl]methyl]furan-2-carboxamide
CID 97282973
1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)ethanone
CID 91797865
N-[3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]furan-2-carboxamide
CID 43403339
N-[[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperidin-3-yl]methyl]furan-2-carboxamide
CID 72882861
N-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-3-yl]methyl]furan-2-carboxamide
CID 45222892
N-[[1-(2-aminopyrimidin-4-yl)piperidin-3-yl]methyl]furan-2-carboxamide
CID 131910940
N-[[1-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-yl]methyl]furan-2-carboxamide
CID 45239979
1-[2-(furan-2-carbonylamino)acetyl]piperidine-3-carboxylic acid
CID 43171014
N-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]furan-2-carboxamide
CID 51552986
(1R,5S)-6-propyl-3-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133112360
methyl (3S)-1-[2-(furan-2-carbonylamino)acetyl]piperidine-3-carboxylate
CID 78919778

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetyl]piperidin-3-yl]methyl]furan-2-carboxamide?
The IUPAC name of N-[[(3S)-1-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetyl]piperidin-3-yl]methyl]furan-2-carboxamide (CID 97283148) is N-[[(3S)-1-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetyl]piperidin-3-yl]methyl]furan-2-carboxamide.
What is the SMILES notation for N-[[(3S)-1-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetyl]piperidin-3-yl]methyl]furan-2-carboxamide?
The canonical SMILES for N-[[(3S)-1-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetyl]piperidin-3-yl]methyl]furan-2-carboxamide is O=C(NC[C@@H]1CCCN(C(=O)COc2ccc3nncn3n2)C1)c1ccco1.
What is the InChIKey of N-[[(3S)-1-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetyl]piperidin-3-yl]methyl]furan-2-carboxamide?
The InChIKey is HPVVGXUADQKQKL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20N6O4/c25-17(11-28-16-6-5-15-21-20-12-24(15)22-16)23-7-1-3-13(10-23)9-19-18(26)14-4-2-8-27-14/h2,4-6,8,12-13H,1,3,7,9-11H2,(H,19,26)/t13-/m0/s1.
What are the key properties of N-[[(3S)-1-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetyl]piperidin-3-yl]methyl]furan-2-carboxamide?
N-[[(3S)-1-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetyl]piperidin-3-yl]methyl]furan-2-carboxamide has a molecular weight of 384.40 g/mol, XLogP of 0.76, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetyl]piperidin-3-yl]methyl]furan-2-carboxamide is sourced from PubChem (CID 97283148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).