tert-butyl 3-[5-[5-(1-formylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-2-methanimidoylanilino]azetidine-1-carboxylate;2-methoxy-2-methylpropane

C28H42N6O5 — CID 142520799

IUPACtert-butyl 3-[5-[5-(1-formylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-2-methanimidoylanilino]azetidine-1-carboxylate;2-methoxy-2-methylpropane
SMILESCOC(C)(C)C.[H]/N=C/c1ccc(-c2noc(C3CCN(C=O)CC3)n2)cc1NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H30N6O4.C5H12O/c1-23(2,3)32-22(31)29-12-18(13-29)25-19-10-16(4-5-17(19)11-24)20-26-21(33-27-20)15-6-8-28(14-30)9-7-15;1-5(2,3)6-4/h4-5,10-11,14-15,18,24-25H,6-9,12-13H2,1-3H3;1-4H3/b24-11+;
InChIKeyLJOOQPOSUABVSI-IQIGYLCLSA-N
MW542.68 g/mol
LogP4.53
Rot. Bonds6

About tert-butyl 3-[5-[5-(1-formylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-2-methanimidoylanilino]azetidine-1-carboxylate;2-methoxy-2-methylpropane

tert-butyl 3-[5-[5-(1-formylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-2-methanimidoylanilino]azetidine-1-carboxylate;2-methoxy-2-methylpropane (PubChem CID 142520799) has the molecular formula C28H42N6O5 and a molecular weight of 542.68 g/mol. Its IUPAC name is tert-butyl 3-[5-[5-(1-formylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-2-methanimidoylanilino]azetidine-1-carboxylate;2-methoxy-2-methylpropane.

Molecular Properties

Compound Nametert-butyl 3-[5-[5-(1-formylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-2-methanimidoylanilino]azetidine-1-carboxylate;2-methoxy-2-methylpropane
PubChem CID142520799
Molecular FormulaC28H42N6O5
Molecular Weight542.68 g/mol
Exact Mass542.32
IUPAC Nametert-butyl 3-[5-[5-(1-formylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-2-methanimidoylanilino]azetidine-1-carboxylate;2-methoxy-2-methylpropane
SMILESCOC(C)(C)C.[H]/N=C/c1ccc(-c2noc(C3CCN(C=O)CC3)n2)cc1NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H30N6O4.C5H12O/c1-23(2,3)32-22(31)29-12-18(13-29)25-19-10-16(4-5-17(19)11-24)20-26-21(33-27-20)15-6-8-28(14-30)9-7-15;1-5(2,3)6-4/h4-5,10-11,14-15,18,24-25H,6-9,12-13H2,1-3H3;1-4H3/b24-11+;
InChIKeyLJOOQPOSUABVSI-IQIGYLCLSA-N
XLogP4.53
TPSA133.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.68
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-[5-(1-formylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-2-methanimidoylanilino]azetidine-1-carboxylate;2-methoxy-2-methylpropane?
The IUPAC name of 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) is tert-butyl 3-[5-[5-(1-formylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-2-methanimidoylanilino]azetidine-1-carboxylate;2-methoxy-2-methylpropane.
What is the SMILES notation for tert-butyl 3-[5-[5-(1-formylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-2-methanimidoylanilino]azetidine-1-carboxylate;2-methoxy-2-methylpropane?
The canonical SMILES for tert-butyl 3-[5-[5-(1-formylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-2-methanimidoylanilino]azetidine-1-carboxylate;2-methoxy-2-methylpropane is COC(C)(C)C.[H]/N=C/c1ccc(-c2noc(C3CCN(C=O)CC3)n2)cc1NC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[5-[5-(1-formylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-2-methanimidoylanilino]azetidine-1-carboxylate;2-methoxy-2-methylpropane?
The InChIKey is LJOOQPOSUABVSI-IQIGYLCLSA-N. The full InChI is InChI=1S/C23H30N6O4.C5H12O/c1-23(2,3)32-22(31)29-12-18(13-29)25-19-10-16(4-5-17(19)11-24)20-26-21(33-27-20)15-6-8-28(14-30)9-7-15;1-5(2,3)6-4/h4-5,10-11,14-15,18,24-25H,6-9,12-13H2,1-3H3;1-4H3/b24-11+;.
What are the key properties of tert-butyl 3-[5-[5-(1-formylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-2-methanimidoylanilino]azetidine-1-carboxylate;2-methoxy-2-methylpropane?
tert-butyl 3-[5-[5-(1-formylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-2-methanimidoylanilino]azetidine-1-carboxylate;2-methoxy-2-methylpropane has a molecular weight of 542.68 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-[5-(1-formylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-2-methanimidoylanilino]azetidine-1-carboxylate;2-methoxy-2-methylpropane is sourced from PubChem (CID 142520799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).