1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]triazole-4-carboxamide

C20H22F3N9O2 — CID 92971514

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]triazole-4-carboxamide
SMILESC[C@H]1CCCCN1Cc1c(C(=O)N/N=C/c2cccc(C(F)(F)F)c2)nnn1-c1nonc1N
InChIInChI=1S/C20H22F3N9O2/c1-12-5-2-3-8-31(12)11-15-16(26-30-32(15)18-17(24)28-34-29-18)19(33)27-25-10-13-6-4-7-14(9-13)20(21,22)23/h4,6-7,9-10,12H,2-3,5,8,11H2,1H3,(H2,24,28)(H,27,33)/b25-10+/t12-/m0/s1
InChIKeyHRUOMVSAKXFXJX-LUKCILAXSA-N
MW477.45 g/mol
LogP2.39
Rot. Bonds6

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]triazole-4-carboxamide (PubChem CID 92971514) has the molecular formula C20H22F3N9O2 and a molecular weight of 477.45 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]triazole-4-carboxamide
PubChem CID92971514
Molecular FormulaC20H22F3N9O2
Molecular Weight477.45 g/mol
Exact Mass477.18
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]triazole-4-carboxamide
SMILESC[C@H]1CCCCN1Cc1c(C(=O)N/N=C/c2cccc(C(F)(F)F)c2)nnn1-c1nonc1N
InChIInChI=1S/C20H22F3N9O2/c1-12-5-2-3-8-31(12)11-15-16(26-30-32(15)18-17(24)28-34-29-18)19(33)27-25-10-13-6-4-7-14(9-13)20(21,22)23/h4,6-7,9-10,12H,2-3,5,8,11H2,1H3,(H2,24,28)(H,27,33)/b25-10+/t12-/m0/s1
InChIKeyHRUOMVSAKXFXJX-LUKCILAXSA-N
XLogP2.39
TPSA140.35 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.45
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-benzylideneamino]-5-[(2-methylpiperidin-1-yl)methyl]triazole-4-carboxamide
CID 6074335
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-5-[(2-methylpiperidin-1-yl)methyl]triazole-4-carboxamide;hydrochloride
CID 45054052
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-[[(2S)-2-methylpiperidin-1-yl]methyl]triazole-4-carboxamide
CID 92963003
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]triazole-4-carboxamide
CID 92958140
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2,3-dichlorophenyl)methylideneamino]-5-[[(2S)-2-methylpiperidin-1-yl]methyl]triazole-4-carboxamide
CID 92969189
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-methylpiperidin-1-yl)methyl]-N-[(Z)-naphthalen-1-ylmethylideneamino]triazole-4-carboxamide;hydrochloride
CID 45054114
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]triazole-4-carboxamide
CID 136803470
[4-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-methylpiperidin-1-yl)methyl]triazole-4-carbonyl]hydrazinylidene]methyl]phenyl] N,N-diethylcarbamate
CID 6375228
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[4-[(4-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-5-[[(2S)-2-methylpiperidin-1-yl]methyl]triazole-4-carboxamide
CID 98295685
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-methylpiperidin-1-yl)methyl]-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]triazole-4-carboxamide;hydrochloride
CID 45054126
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(3-bromophenyl)ethylideneamino]-5-[[(2S)-2-methylpiperidin-1-yl]methyl]triazole-4-carboxamide
CID 92948391
[2-[(Z)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-methylpiperidin-1-yl)methyl]triazole-4-carbonyl]hydrazinylidene]methyl]-6-methoxyphenyl] furan-2-carboxylate
CID 6241881

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]triazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]triazole-4-carboxamide (CID 92971514) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]triazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]triazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]triazole-4-carboxamide is C[C@H]1CCCCN1Cc1c(C(=O)N/N=C/c2cccc(C(F)(F)F)c2)nnn1-c1nonc1N.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]triazole-4-carboxamide?
The InChIKey is HRUOMVSAKXFXJX-LUKCILAXSA-N. The full InChI is InChI=1S/C20H22F3N9O2/c1-12-5-2-3-8-31(12)11-15-16(26-30-32(15)18-17(24)28-34-29-18)19(33)27-25-10-13-6-4-7-14(9-13)20(21,22)23/h4,6-7,9-10,12H,2-3,5,8,11H2,1H3,(H2,24,28)(H,27,33)/b25-10+/t12-/m0/s1.
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]triazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]triazole-4-carboxamide has a molecular weight of 477.45 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(2S)-2-methylpiperidin-1-yl]methyl]-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]triazole-4-carboxamide is sourced from PubChem (CID 92971514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).