[5-(2-amino-1-phenylethyl)-1,2,4-oxadiazol-3-yl]methanol;tert-butyl 4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-4-phenylbutanoate;diiodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodane;ethyl 7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-3-carboxylate;ethyl 5-[4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-phenylbutyl]-1,2,4-oxadiazole-3-carboxylate;4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-phenylbutan-1-one;methane

C80H97I9N13O20S2- — CID 163790144

About [5-(2-amino-1-phenylethyl)-1,2,4-oxadiazol-3-yl]methanol;tert-butyl 4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-4-phenylbutanoate;diiodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodane;ethyl 7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-3-carboxylate;ethyl 5-[4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-phenylbutyl]-1,2,4-oxadiazole-3-carboxylate;4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-phenylbutan-1-one;methane

[5-(2-amino-1-phenylethyl)-1,2,4-oxadiazol-3-yl]methanol;tert-butyl 4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-4-phenylbutanoate;diiodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodane;ethyl 7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-3-carboxylate;ethyl 5-[4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-phenylbutyl]-1,2,4-oxadiazole-3-carboxylate;4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-phenylbutan-1-one;methane (PubChem CID 163790144) has the molecular formula C80H97I9N13O20S2- and a molecular weight of 2767.00 g/mol. Its IUPAC name is [5-(2-amino-1-phenylethyl)-1,2,4-oxadiazol-3-yl]methanol;tert-butyl 4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-4-phenylbutanoate;diiodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodane;ethyl 7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-3-carboxylate;ethyl 5-[4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-phenylbutyl]-1,2,4-oxadiazole-3-carboxylate;4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-phenylbutan-1-one;methane.

Molecular Properties

• Compound Name: [5-(2-amino-1-phenylethyl)-1,2,4-oxadiazol-3-yl]methanol;tert-butyl 4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-4-phenylbutanoate;diiodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodane;ethyl 7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-3-carboxylate;ethyl 5-[4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-phenylbutyl]-1,2,4-oxadiazole-3-carboxylate;4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-phenylbutan-1-one;methane
• PubChem CID: 163790144
• Molecular Formula: C80H97I9N13O20S2-
• Molecular Weight: 2767.00 g/mol
• Exact Mass: 2765.78
• IUPAC Name: [5-(2-amino-1-phenylethyl)-1,2,4-oxadiazol-3-yl]methanol;tert-butyl 4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-4-phenylbutanoate;diiodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodane;ethyl 7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-3-carboxylate;ethyl 5-[4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-phenylbutyl]-1,2,4-oxadiazole-3-carboxylate;4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-phenylbutan-1-one;methane
• SMILES: C.C.C.CC(C)(C)OC(=O)CCC(c1ccccc1)c1nc(CO)no1.CCOC(=O)C1=NS(=O)(=O)c2cc(I)ccc2N1.CCOC(=O)c1noc(C(CCC(=O)OC(C)(C)C)c2ccccc2)n1.I[I-]I(I)I(I)I.NCC(c1ccccc1)c1nc(CO)no1.O=C(CCC(c1ccccc1)c1nc(CO)no1)C1=NS(=O)(=O)c2cc(I)ccc2N1
• InChI: InChI=1S/C20H17IN4O5S.C19H24N2O5.C17H22N2O4.C11H13N3O2.C10H9IN2O4S.3CH4.I7/c21-13-6-8-15-17(10-13)31(28,29)25-19(22-15)16(27)9-7-14(12-4-2-1-3-5-12)20-23-18(11-26)24-30-20;1-5-24-18(23)16-20-17(26-21-16)14(13-9-7-6-8-10-13)11-12-15(22)25-19(2,3)4;1-17(2,3)22-15(21)10-9-13(12-7-5-4-6-8-12)16-18-14(11-20)19-23-16;12-6-9(8-4-2-1-3-5-8)11-13-10(7-15)14-16-11;1-2-17-10(14)9-12-7-4-3-6(11)5-8(7)18(15,16)13-9;;;;1-5-7(4)6(2)3/h1-6,8,10,14,26H,7,9,11H2,(H,22,25);6-10,14H,5,11-12H2,1-4H3;4-8,13,20H,9-11H2,1-3H3;1-5,9,15H,6-7,12H2;3-5H,2H2,1H3,(H,12,13);3*1H4;/q;;;;;;;;-1
• InChIKey: YFTAXIABVSQOOY-UHFFFAOYSA-N
• XLogP: 15.42
• TPSA: 481.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 31
• Rotatable Bonds: 28
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2767.00
LogP ≤ 5	15.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-(2-amino-1-phenylethyl)-1,2,4-oxadiazol-3-yl]methanol;tert-butyl 4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-4-phenylbutanoate;diiodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodane;ethyl 7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-3-carboxylate;ethyl 5-[4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-phenylbutyl]-1,2,4-oxadiazole-3-carboxylate;4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-phenylbutan-1-one;methane?

The IUPAC name of [5-(2-amino-1-phenylethyl)-1,2,4-oxadiazol-3-yl]methanol;tert-butyl 4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-4-phenylbutanoate;diiodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodane;ethyl 7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-3-carboxylate;ethyl 5-[4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-phenylbutyl]-1,2,4-oxadiazole-3-carboxylate;4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-phenylbutan-1-one;methane (CID 163790144) is [5-(2-amino-1-phenylethyl)-1,2,4-oxadiazol-3-yl]methanol;tert-butyl 4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-4-phenylbutanoate;diiodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodane;ethyl 7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-3-carboxylate;ethyl 5-[4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-phenylbutyl]-1,2,4-oxadiazole-3-carboxylate;4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-phenylbutan-1-one;methane.

What is the SMILES notation for [5-(2-amino-1-phenylethyl)-1,2,4-oxadiazol-3-yl]methanol;tert-butyl 4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-4-phenylbutanoate;diiodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodane;ethyl 7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-3-carboxylate;ethyl 5-[4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-phenylbutyl]-1,2,4-oxadiazole-3-carboxylate;4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-phenylbutan-1-one;methane?

The canonical SMILES for [5-(2-amino-1-phenylethyl)-1,2,4-oxadiazol-3-yl]methanol;tert-butyl 4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-4-phenylbutanoate;diiodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodane;ethyl 7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-3-carboxylate;ethyl 5-[4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-phenylbutyl]-1,2,4-oxadiazole-3-carboxylate;4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-phenylbutan-1-one;methane is C.C.C.CC(C)(C)OC(=O)CCC(c1ccccc1)c1nc(CO)no1.CCOC(=O)C1=NS(=O)(=O)c2cc(I)ccc2N1.CCOC(=O)c1noc(C(CCC(=O)OC(C)(C)C)c2ccccc2)n1.I[I-]I(I)I(I)I.NCC(c1ccccc1)c1nc(CO)no1.O=C(CCC(c1ccccc1)c1nc(CO)no1)C1=NS(=O)(=O)c2cc(I)ccc2N1.

What is the InChIKey of [5-(2-amino-1-phenylethyl)-1,2,4-oxadiazol-3-yl]methanol;tert-butyl 4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-4-phenylbutanoate;diiodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodane;ethyl 7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-3-carboxylate;ethyl 5-[4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-phenylbutyl]-1,2,4-oxadiazole-3-carboxylate;4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-phenylbutan-1-one;methane?

The InChIKey is YFTAXIABVSQOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17IN4O5S.C19H24N2O5.C17H22N2O4.C11H13N3O2.C10H9IN2O4S.3CH4.I7/c21-13-6-8-15-17(10-13)31(28,29)25-19(22-15)16(27)9-7-14(12-4-2-1-3-5-12)20-23-18(11-26)24-30-20;1-5-24-18(23)16-20-17(26-21-16)14(13-9-7-6-8-10-13)11-12-15(22)25-19(2,3)4;1-17(2,3)22-15(21)10-9-13(12-7-5-4-6-8-12)16-18-14(11-20)19-23-16;12-6-9(8-4-2-1-3-5-8)11-13-10(7-15)14-16-11;1-2-17-10(14)9-12-7-4-3-6(11)5-8(7)18(15,16)13-9;;;;1-5-7(4)6(2)3/h1-6,8,10,14,26H,7,9,11H2,(H,22,25);6-10,14H,5,11-12H2,1-4H3;4-8,13,20H,9-11H2,1-3H3;1-5,9,15H,6-7,12H2;3-5H,2H2,1H3,(H,12,13);3*1H4;/q;;;;;;;;-1.

What are the key properties of [5-(2-amino-1-phenylethyl)-1,2,4-oxadiazol-3-yl]methanol;tert-butyl 4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-4-phenylbutanoate;diiodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodane;ethyl 7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-3-carboxylate;ethyl 5-[4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-phenylbutyl]-1,2,4-oxadiazole-3-carboxylate;4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-phenylbutan-1-one;methane?

[5-(2-amino-1-phenylethyl)-1,2,4-oxadiazol-3-yl]methanol;tert-butyl 4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-4-phenylbutanoate;diiodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodane;ethyl 7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-3-carboxylate;ethyl 5-[4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-phenylbutyl]-1,2,4-oxadiazole-3-carboxylate;4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-phenylbutan-1-one;methane has a molecular weight of 2767.00 g/mol, XLogP of 15.42, 28 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(2-amino-1-phenylethyl)-1,2,4-oxadiazol-3-yl]methanol;tert-butyl 4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-4-phenylbutanoate;diiodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodane;ethyl 7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-3-carboxylate;ethyl 5-[4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-phenylbutyl]-1,2,4-oxadiazole-3-carboxylate;4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-1-(7-iodo-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-phenylbutan-1-one;methane is sourced from PubChem (CID 163790144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).