3-(1,3-benzoxazol-2-yl)-5-[1-(1-methyl-1-oxidopiperidin-1-ium-4-yl)pyrazol-4-yl]pyridin-2-amine

C21H22N6O2 — CID 86630146

IUPAC3-(1,3-benzoxazol-2-yl)-5-[1-(1-methyl-1-oxidopiperidin-1-ium-4-yl)pyrazol-4-yl]pyridin-2-amine
SMILESC[N+]1([O-])CCC(n2cc(-c3cnc(N)c(-c4nc5ccccc5o4)c3)cn2)CC1
InChIInChI=1S/C21H22N6O2/c1-27(28)8-6-16(7-9-27)26-13-15(12-24-26)14-10-17(20(22)23-11-14)21-25-18-4-2-3-5-19(18)29-21/h2-5,10-13,16H,6-9H2,1H3,(H2,22,23)
InChIKeyQXDWJVDGZQFWTP-UHFFFAOYSA-N
MW390.45 g/mol
LogP3.61
Rot. Bonds3

About 3-(1,3-benzoxazol-2-yl)-5-[1-(1-methyl-1-oxidopiperidin-1-ium-4-yl)pyrazol-4-yl]pyridin-2-amine

3-(1,3-benzoxazol-2-yl)-5-[1-(1-methyl-1-oxidopiperidin-1-ium-4-yl)pyrazol-4-yl]pyridin-2-amine (PubChem CID 86630146) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-2-yl)-5-[1-(1-methyl-1-oxidopiperidin-1-ium-4-yl)pyrazol-4-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-(1,3-benzoxazol-2-yl)-5-[1-(1-methyl-1-oxidopiperidin-1-ium-4-yl)pyrazol-4-yl]pyridin-2-amine
PubChem CID86630146
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Name3-(1,3-benzoxazol-2-yl)-5-[1-(1-methyl-1-oxidopiperidin-1-ium-4-yl)pyrazol-4-yl]pyridin-2-amine
SMILESC[N+]1([O-])CCC(n2cc(-c3cnc(N)c(-c4nc5ccccc5o4)c3)cn2)CC1
InChIInChI=1S/C21H22N6O2/c1-27(28)8-6-16(7-9-27)26-13-15(12-24-26)14-10-17(20(22)23-11-14)21-25-18-4-2-3-5-19(18)29-21/h2-5,10-13,16H,6-9H2,1H3,(H2,22,23)
InChIKeyQXDWJVDGZQFWTP-UHFFFAOYSA-N
XLogP3.61
TPSA105.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-(6-fluoro-1,3-benzoxazol-2-yl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine
CID 67388618
3-(1,3-benzoxazol-2-yl)-5-[3-(methoxymethyl)-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine
CID 42599605
2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N-propyl-1,3-benzoxazol-6-amine
CID 70688055
3-(1,3-benzoxazol-2-yl)-5-[1-(3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]pyridin-2-amine
CID 67388137
2-[2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N,N-dimethyl-1,3-benzoxazol-5-amine;2,2,2-trifluoroacetic acid
CID 72724696
3-(1,3-benzoxazol-2-yl)-5-[1-(4-iminobutan-2-yl)pyrazol-4-yl]pyridin-2-amine
CID 174641874
3-(3-methyl-1-benzofuran-2-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
CID 67521585
3-[6-(4-methoxyphenyl)-1,3-benzoxazol-2-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;2,2,2-trifluoroacetic acid
CID 72725555
3-(1,3-benzoxazol-2-yl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-2-amine
CID 67388241
1-[4-[4-[6-amino-5-(1,3-benzoxazol-2-yl)-3-pyridinyl]-3-(methoxymethyl)pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone
CID 42599839
tert-butyl 4-[4-[6-amino-5-(1,3-benzoxazol-2-yl)-3-pyridinyl]triazol-1-yl]piperidine-1-carboxylate
CID 67388898
3-(1,3-benzothiazol-2-yl)-5-(1-cyclohexylpyrazol-4-yl)pyridin-2-amine
CID 67520794

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-2-yl)-5-[1-(1-methyl-1-oxidopiperidin-1-ium-4-yl)pyrazol-4-yl]pyridin-2-amine?
The IUPAC name of 3-(1,3-benzoxazol-2-yl)-5-[1-(1-methyl-1-oxidopiperidin-1-ium-4-yl)pyrazol-4-yl]pyridin-2-amine (CID 86630146) is 3-(1,3-benzoxazol-2-yl)-5-[1-(1-methyl-1-oxidopiperidin-1-ium-4-yl)pyrazol-4-yl]pyridin-2-amine.
What is the SMILES notation for 3-(1,3-benzoxazol-2-yl)-5-[1-(1-methyl-1-oxidopiperidin-1-ium-4-yl)pyrazol-4-yl]pyridin-2-amine?
The canonical SMILES for 3-(1,3-benzoxazol-2-yl)-5-[1-(1-methyl-1-oxidopiperidin-1-ium-4-yl)pyrazol-4-yl]pyridin-2-amine is C[N+]1([O-])CCC(n2cc(-c3cnc(N)c(-c4nc5ccccc5o4)c3)cn2)CC1.
What is the InChIKey of 3-(1,3-benzoxazol-2-yl)-5-[1-(1-methyl-1-oxidopiperidin-1-ium-4-yl)pyrazol-4-yl]pyridin-2-amine?
The InChIKey is QXDWJVDGZQFWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2/c1-27(28)8-6-16(7-9-27)26-13-15(12-24-26)14-10-17(20(22)23-11-14)21-25-18-4-2-3-5-19(18)29-21/h2-5,10-13,16H,6-9H2,1H3,(H2,22,23).
What are the key properties of 3-(1,3-benzoxazol-2-yl)-5-[1-(1-methyl-1-oxidopiperidin-1-ium-4-yl)pyrazol-4-yl]pyridin-2-amine?
3-(1,3-benzoxazol-2-yl)-5-[1-(1-methyl-1-oxidopiperidin-1-ium-4-yl)pyrazol-4-yl]pyridin-2-amine has a molecular weight of 390.45 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-2-yl)-5-[1-(1-methyl-1-oxidopiperidin-1-ium-4-yl)pyrazol-4-yl]pyridin-2-amine is sourced from PubChem (CID 86630146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).