tert-butyl N-[(1S)-1-[3-[2-(ethoxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate;2-(ethoxymethyl)-N'-hydroxypyridine-4-carboximidamide;2-(ethoxymethyl)-4-isocyanopyridine;(1S)-1-[3-[2-(ethoxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethanamine;N-[(1S)-1-[3-[2-(ethoxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;hydroxylamine;4-isocyanopyridine;(4-isocyano-2-pyridinyl)methanol;methane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;dihydrochloride

C93H121Cl2F6N27O20 — CID 172966002

About tert-butyl N-[(1S)-1-[3-[2-(ethoxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate;2-(ethoxymethyl)-N'-hydroxypyridine-4-carboximidamide;2-(ethoxymethyl)-4-isocyanopyridine;(1S)-1-[3-[2-(ethoxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethanamine;N-[(1S)-1-[3-[2-(ethoxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;hydroxylamine;4-isocyanopyridine;(4-isocyano-2-pyridinyl)methanol;methane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;dihydrochloride

tert-butyl N-[(1S)-1-[3-[2-(ethoxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate;2-(ethoxymethyl)-N'-hydroxypyridine-4-carboximidamide;2-(ethoxymethyl)-4-isocyanopyridine;(1S)-1-[3-[2-(ethoxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethanamine;N-[(1S)-1-[3-[2-(ethoxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;hydroxylamine;4-isocyanopyridine;(4-isocyano-2-pyridinyl)methanol;methane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;dihydrochloride (PubChem CID 172966002) has the molecular formula C93H121Cl2F6N27O20 and a molecular weight of 2122.05 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[3-[2-(ethoxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate;2-(ethoxymethyl)-N'-hydroxypyridine-4-carboximidamide;2-(ethoxymethyl)-4-isocyanopyridine;(1S)-1-[3-[2-(ethoxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethanamine;N-[(1S)-1-[3-[2-(ethoxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;hydroxylamine;4-isocyanopyridine;(4-isocyano-2-pyridinyl)methanol;methane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;dihydrochloride.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-1-[3-[2-(ethoxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate;2-(ethoxymethyl)-N'-hydroxypyridine-4-carboximidamide;2-(ethoxymethyl)-4-isocyanopyridine;(1S)-1-[3-[2-(ethoxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethanamine;N-[(1S)-1-[3-[2-(ethoxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;hydroxylamine;4-isocyanopyridine;(4-isocyano-2-pyridinyl)methanol;methane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;dihydrochloride
• PubChem CID: 172966002
• Molecular Formula: C93H121Cl2F6N27O20
• Molecular Weight: 2122.05 g/mol
• Exact Mass: 2119.86
• IUPAC Name: tert-butyl N-[(1S)-1-[3-[2-(ethoxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate;2-(ethoxymethyl)-N'-hydroxypyridine-4-carboximidamide;2-(ethoxymethyl)-4-isocyanopyridine;(1S)-1-[3-[2-(ethoxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethanamine;N-[(1S)-1-[3-[2-(ethoxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;hydroxylamine;4-isocyanopyridine;(4-isocyano-2-pyridinyl)methanol;methane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;dihydrochloride
• SMILES: C.CCOCc1cc(-c2noc([C@H](C)N)n2)ccn1.CCOCc1cc(-c2noc([C@H](C)NC(=O)OC(C)(C)C)n2)ccn1.CCOCc1cc(-c2noc([C@H](C)NC(=O)c3cc(C(F)(F)F)nn3C)n2)ccn1.CCOCc1cc(/C(N)=N/O)ccn1.C[C@H](NC(=O)OC(C)(C)C)C(=O)O.Cl.Cl.Cn1nc(C(F)(F)F)cc1C(=O)O.NO.[C-]#[N+]c1ccnc(CO)c1.[C-]#[N+]c1ccnc(COCC)c1.[C-]#[N+]c1ccncc1
• InChI: InChI=1S/C18H19F3N6O3.C17H24N4O4.C12H16N4O2.C9H13N3O2.C9H10N2O.C8H15NO4.C7H6N2O.C6H5F3N2O2.C6H4N2.CH4.2ClH.H3NO/c1-4-29-9-12-7-11(5-6-22-12)15-24-17(30-26-15)10(2)23-16(28)13-8-14(18(19,20)21)25-27(13)3;1-6-23-10-13-9-12(7-8-18-13)14-20-15(25-21-14)11(2)19-16(22)24-17(3,4)5;1-3-17-7-10-6-9(4-5-14-10)11-15-12(8(2)13)18-16-11;1-2-14-6-8-5-7(3-4-11-8)9(10)12-13;1-3-12-7-9-6-8(10-2)4-5-11-9;1-5(6(10)11)9-7(12)13-8(2,3)4;1-8-6-2-3-9-7(4-6)5-10;1-11-3(5(12)13)2-4(10-11)6(7,8)9;1-7-6-2-4-8-5-3-6;;;;1-2/h5-8,10H,4,9H2,1-3H3,(H,23,28);7-9,11H,6,10H2,1-5H3,(H,19,22);4-6,8H,3,7,13H2,1-2H3;3-5,13H,2,6H2,1H3,(H2,10,12);4-6H,3,7H2,1H3;5H,1-4H3,(H,9,12)(H,10,11);2-4,10H,5H2;2H,1H3,(H,12,13);2-5H;1H4;2*1H;2H,1H2/t10-;11-;8-;;;5-;;;;;;;/m000..0......./s1
• InChIKey: KNTBCOMMTLFCPJ-GQERYPQNSA-N
• XLogP: 16.43
• TPSA: 633.33 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 38
• Rotatable Bonds: 29
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2122.05
LogP ≤ 5	16.43
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[3-[2-(ethoxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate;2-(ethoxymethyl)-N'-hydroxypyridine-4-carboximidamide;2-(ethoxymethyl)-4-isocyanopyridine;(1S)-1-[3-[2-(ethoxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethanamine;N-[(1S)-1-[3-[2-(ethoxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;hydroxylamine;4-isocyanopyridine;(4-isocyano-2-pyridinyl)methanol;methane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;dihydrochloride?

The IUPAC name of tert-butyl N-[(1S)-1-[3-[2-(ethoxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate;2-(ethoxymethyl)-N'-hydroxypyridine-4-carboximidamide;2-(ethoxymethyl)-4-isocyanopyridine;(1S)-1-[3-[2-(ethoxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethanamine;N-[(1S)-1-[3-[2-(ethoxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;hydroxylamine;4-isocyanopyridine;(4-isocyano-2-pyridinyl)methanol;methane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;dihydrochloride (CID 172966002) is tert-butyl N-[(1S)-1-[3-[2-(ethoxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate;2-(ethoxymethyl)-N'-hydroxypyridine-4-carboximidamide;2-(ethoxymethyl)-4-isocyanopyridine;(1S)-1-[3-[2-(ethoxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethanamine;N-[(1S)-1-[3-[2-(ethoxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;hydroxylamine;4-isocyanopyridine;(4-isocyano-2-pyridinyl)methanol;methane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;dihydrochloride.

What is the SMILES notation for tert-butyl N-[(1S)-1-[3-[2-(ethoxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate;2-(ethoxymethyl)-N'-hydroxypyridine-4-carboximidamide;2-(ethoxymethyl)-4-isocyanopyridine;(1S)-1-[3-[2-(ethoxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethanamine;N-[(1S)-1-[3-[2-(ethoxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;hydroxylamine;4-isocyanopyridine;(4-isocyano-2-pyridinyl)methanol;methane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;dihydrochloride?

The canonical SMILES for tert-butyl N-[(1S)-1-[3-[2-(ethoxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate;2-(ethoxymethyl)-N'-hydroxypyridine-4-carboximidamide;2-(ethoxymethyl)-4-isocyanopyridine;(1S)-1-[3-[2-(ethoxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethanamine;N-[(1S)-1-[3-[2-(ethoxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;hydroxylamine;4-isocyanopyridine;(4-isocyano-2-pyridinyl)methanol;methane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;dihydrochloride is C.CCOCc1cc(-c2noc([C@H](C)N)n2)ccn1.CCOCc1cc(-c2noc([C@H](C)NC(=O)OC(C)(C)C)n2)ccn1.CCOCc1cc(-c2noc([C@H](C)NC(=O)c3cc(C(F)(F)F)nn3C)n2)ccn1.CCOCc1cc(/C(N)=N/O)ccn1.C[C@H](NC(=O)OC(C)(C)C)C(=O)O.Cl.Cl.Cn1nc(C(F)(F)F)cc1C(=O)O.NO.[C-]#[N+]c1ccnc(CO)c1.[C-]#[N+]c1ccnc(COCC)c1.[C-]#[N+]c1ccncc1.

What is the InChIKey of tert-butyl N-[(1S)-1-[3-[2-(ethoxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate;2-(ethoxymethyl)-N'-hydroxypyridine-4-carboximidamide;2-(ethoxymethyl)-4-isocyanopyridine;(1S)-1-[3-[2-(ethoxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethanamine;N-[(1S)-1-[3-[2-(ethoxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;hydroxylamine;4-isocyanopyridine;(4-isocyano-2-pyridinyl)methanol;methane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;dihydrochloride?

The InChIKey is KNTBCOMMTLFCPJ-GQERYPQNSA-N. The full InChI is InChI=1S/C18H19F3N6O3.C17H24N4O4.C12H16N4O2.C9H13N3O2.C9H10N2O.C8H15NO4.C7H6N2O.C6H5F3N2O2.C6H4N2.CH4.2ClH.H3NO/c1-4-29-9-12-7-11(5-6-22-12)15-24-17(30-26-15)10(2)23-16(28)13-8-14(18(19,20)21)25-27(13)3;1-6-23-10-13-9-12(7-8-18-13)14-20-15(25-21-14)11(2)19-16(22)24-17(3,4)5;1-3-17-7-10-6-9(4-5-14-10)11-15-12(8(2)13)18-16-11;1-2-14-6-8-5-7(3-4-11-8)9(10)12-13;1-3-12-7-9-6-8(10-2)4-5-11-9;1-5(6(10)11)9-7(12)13-8(2,3)4;1-8-6-2-3-9-7(4-6)5-10;1-11-3(5(12)13)2-4(10-11)6(7,8)9;1-7-6-2-4-8-5-3-6;;;;1-2/h5-8,10H,4,9H2,1-3H3,(H,23,28);7-9,11H,6,10H2,1-5H3,(H,19,22);4-6,8H,3,7,13H2,1-2H3;3-5,13H,2,6H2,1H3,(H2,10,12);4-6H,3,7H2,1H3;5H,1-4H3,(H,9,12)(H,10,11);2-4,10H,5H2;2H,1H3,(H,12,13);2-5H;1H4;2*1H;2H,1H2/t10-;11-;8-;;;5-;;;;;;;/m000..0......./s1.

What are the key properties of tert-butyl N-[(1S)-1-[3-[2-(ethoxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate;2-(ethoxymethyl)-N'-hydroxypyridine-4-carboximidamide;2-(ethoxymethyl)-4-isocyanopyridine;(1S)-1-[3-[2-(ethoxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethanamine;N-[(1S)-1-[3-[2-(ethoxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;hydroxylamine;4-isocyanopyridine;(4-isocyano-2-pyridinyl)methanol;methane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;dihydrochloride?

tert-butyl N-[(1S)-1-[3-[2-(ethoxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate;2-(ethoxymethyl)-N'-hydroxypyridine-4-carboximidamide;2-(ethoxymethyl)-4-isocyanopyridine;(1S)-1-[3-[2-(ethoxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethanamine;N-[(1S)-1-[3-[2-(ethoxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;hydroxylamine;4-isocyanopyridine;(4-isocyano-2-pyridinyl)methanol;methane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;dihydrochloride has a molecular weight of 2122.05 g/mol, XLogP of 16.43, 29 rotatable bonds, 11 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-1-[3-[2-(ethoxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamate;2-(ethoxymethyl)-N'-hydroxypyridine-4-carboximidamide;2-(ethoxymethyl)-4-isocyanopyridine;(1S)-1-[3-[2-(ethoxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethanamine;N-[(1S)-1-[3-[2-(ethoxymethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;hydroxylamine;4-isocyanopyridine;(4-isocyano-2-pyridinyl)methanol;methane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;dihydrochloride is sourced from PubChem (CID 172966002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).