methyl 4-[3-[3-(difluoromethylamino)-4-methanimidoylphenyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate

C17H19F2N5O3 — CID 137439726

IUPACmethyl 4-[3-[3-(difluoromethylamino)-4-methanimidoylphenyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
SMILES[H]/N=C/c1ccc(-c2noc(C3CCN(C(=O)OC)CC3)n2)cc1NC(F)F
InChIInChI=1S/C17H19F2N5O3/c1-26-17(25)24-6-4-10(5-7-24)15-22-14(23-27-15)11-2-3-12(9-20)13(8-11)21-16(18)19/h2-3,8-10,16,20-21H,4-7H2,1H3/b20-9+
InChIKeyGZNISJSDEQRWNW-AWQFTUOYSA-N
MW379.37 g/mol
LogP3.31
Rot. Bonds5

About methyl 4-[3-[3-(difluoromethylamino)-4-methanimidoylphenyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate

methyl 4-[3-[3-(difluoromethylamino)-4-methanimidoylphenyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate (PubChem CID 137439726) has the molecular formula C17H19F2N5O3 and a molecular weight of 379.37 g/mol. Its IUPAC name is methyl 4-[3-[3-(difluoromethylamino)-4-methanimidoylphenyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-[3-(difluoromethylamino)-4-methanimidoylphenyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
PubChem CID137439726
Molecular FormulaC17H19F2N5O3
Molecular Weight379.37 g/mol
Exact Mass379.15
IUPAC Namemethyl 4-[3-[3-(difluoromethylamino)-4-methanimidoylphenyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
SMILES[H]/N=C/c1ccc(-c2noc(C3CCN(C(=O)OC)CC3)n2)cc1NC(F)F
InChIInChI=1S/C17H19F2N5O3/c1-26-17(25)24-6-4-10(5-7-24)15-22-14(23-27-15)11-2-3-12(9-20)13(8-11)21-16(18)19/h2-3,8-10,16,20-21H,4-7H2,1H3/b20-9+
InChIKeyGZNISJSDEQRWNW-AWQFTUOYSA-N
XLogP3.31
TPSA104.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(2-fluorophenyl)-[4-[3-[4-methanimidoyl-3-(propan-2-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 134478135
tert-butyl 4-[3-[4-methanimidoyl-3-[(3-methoxycyclobutyl)amino]phenyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 142338179
[4-[3-[4-methanimidoyl-3-(propan-2-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(1,3-oxazol-2-yl)methanone
CID 142338267
3-cyano-N-[2-[4-[3-[4-methanimidoyl-3-(propan-2-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzamide
CID 134478623
N-[2-methanimidoyl-5-[5-(1-prop-1-en-2-ylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]phenyl]-1,1-dioxothietan-3-amine
CID 153382529
N-[2-[4-[3-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzamide
CID 134478223
tert-butyl 3-[5-[5-(1-formylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-2-methanimidoylanilino]azetidine-1-carboxylate;2-methoxy-2-methylpropane
CID 142520799
N-[2-[3,3-difluoro-4-[3-[4-methanimidoyl-3-(propan-2-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzamide
CID 134478140
methyl 4-[3-[1-(oxetan-3-yl)indazol-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 134477500
N-[1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-oxopropan-2-yl]benzamide
CID 134477579
1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
CID 134478036
1-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 812457

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[3-(difluoromethylamino)-4-methanimidoylphenyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[3-[3-(difluoromethylamino)-4-methanimidoylphenyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate (CID 137439726) is methyl 4-[3-[3-(difluoromethylamino)-4-methanimidoylphenyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[3-[3-(difluoromethylamino)-4-methanimidoylphenyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[3-[3-(difluoromethylamino)-4-methanimidoylphenyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate is [H]/N=C/c1ccc(-c2noc(C3CCN(C(=O)OC)CC3)n2)cc1NC(F)F.
What is the InChIKey of methyl 4-[3-[3-(difluoromethylamino)-4-methanimidoylphenyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate?
The InChIKey is GZNISJSDEQRWNW-AWQFTUOYSA-N. The full InChI is InChI=1S/C17H19F2N5O3/c1-26-17(25)24-6-4-10(5-7-24)15-22-14(23-27-15)11-2-3-12(9-20)13(8-11)21-16(18)19/h2-3,8-10,16,20-21H,4-7H2,1H3/b20-9+.
What are the key properties of methyl 4-[3-[3-(difluoromethylamino)-4-methanimidoylphenyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate?
methyl 4-[3-[3-(difluoromethylamino)-4-methanimidoylphenyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate has a molecular weight of 379.37 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[3-(difluoromethylamino)-4-methanimidoylphenyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 137439726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).