azanium;N-[4-[(2S)-2-[[5-[3-(hydroxymethyl)phenyl]-1,3-oxazol-2-yl]amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamate;4-[(1S)-1-isothiocyanato-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazole;methane;bis([3-[2-[[(1S)-2-(4-nitrophenyl)-1-(2-phenyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-oxazol-5-yl]phenyl]methanol)

C100H88N16O15S6 — CID 160557634

About azanium;N-[4-[(2S)-2-[[5-[3-(hydroxymethyl)phenyl]-1,3-oxazol-2-yl]amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamate;4-[(1S)-1-isothiocyanato-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazole;methane;bis([3-[2-[[(1S)-2-(4-nitrophenyl)-1-(2-phenyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-oxazol-5-yl]phenyl]methanol)

azanium;N-[4-[(2S)-2-[[5-[3-(hydroxymethyl)phenyl]-1,3-oxazol-2-yl]amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamate;4-[(1S)-1-isothiocyanato-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazole;methane;bis([3-[2-[[(1S)-2-(4-nitrophenyl)-1-(2-phenyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-oxazol-5-yl]phenyl]methanol) (PubChem CID 160557634) has the molecular formula C100H88N16O15S6 and a molecular weight of 1946.30 g/mol. Its IUPAC name is azanium;N-[4-[(2S)-2-[[5-[3-(hydroxymethyl)phenyl]-1,3-oxazol-2-yl]amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamate;4-[(1S)-1-isothiocyanato-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazole;methane;bis([3-[2-[[(1S)-2-(4-nitrophenyl)-1-(2-phenyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-oxazol-5-yl]phenyl]methanol).

Molecular Properties

• Compound Name: azanium;N-[4-[(2S)-2-[[5-[3-(hydroxymethyl)phenyl]-1,3-oxazol-2-yl]amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamate;4-[(1S)-1-isothiocyanato-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazole;methane;bis([3-[2-[[(1S)-2-(4-nitrophenyl)-1-(2-phenyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-oxazol-5-yl]phenyl]methanol)
• PubChem CID: 160557634
• Molecular Formula: C100H88N16O15S6
• Molecular Weight: 1946.30 g/mol
• Exact Mass: 1944.49
• IUPAC Name: azanium;N-[4-[(2S)-2-[[5-[3-(hydroxymethyl)phenyl]-1,3-oxazol-2-yl]amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamate;4-[(1S)-1-isothiocyanato-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazole;methane;bis([3-[2-[[(1S)-2-(4-nitrophenyl)-1-(2-phenyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-oxazol-5-yl]phenyl]methanol)
• SMILES: C.O=S(=O)([O-])Nc1ccc(C[C@H](Nc2ncc(-c3cccc(CO)c3)o2)c2csc(-c3ccccc3)n2)cc1.O=[N+]([O-])c1ccc(C[C@H](N=C=S)c2csc(-c3ccccc3)n2)cc1.O=[N+]([O-])c1ccc(C[C@H](Nc2ncc(-c3cccc(CO)c3)o2)c2csc(-c3ccccc3)n2)cc1.O=[N+]([O-])c1ccc(C[C@H](Nc2ncc(-c3cccc(CO)c3)o2)c2csc(-c3ccccc3)n2)cc1.[NH4+]
• InChI: InChI=1S/C27H24N4O5S2.2C27H22N4O4S.C18H13N3O2S2.CH4.H3N/c32-16-19-5-4-8-21(13-19)25-15-28-27(36-25)30-23(14-18-9-11-22(12-10-18)31-38(33,34)35)24-17-37-26(29-24)20-6-2-1-3-7-20;2*32-16-19-5-4-8-21(13-19)25-15-28-27(35-25)30-23(14-18-9-11-22(12-10-18)31(33)34)24-17-36-26(29-24)20-6-2-1-3-7-20;22-21(23)15-8-6-13(7-9-15)10-16(19-12-24)17-11-25-18(20-17)14-4-2-1-3-5-14;;/h1-13,15,17,23,31-32H,14,16H2,(H,28,30)(H,33,34,35);2*1-13,15,17,23,32H,14,16H2,(H,28,30);1-9,11,16H,10H2;1H4;1H3/t3*23-;16-;;/m0000../s1
• InChIKey: UJODAIRZMYCOLT-SHCOPHEASA-N
• XLogP: 23.87
• TPSA: 473.94 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 31
• Rotatable Bonds: 34
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1946.30
LogP ≤ 5	23.87
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of azanium;N-[4-[(2S)-2-[[5-[3-(hydroxymethyl)phenyl]-1,3-oxazol-2-yl]amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamate;4-[(1S)-1-isothiocyanato-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazole;methane;bis([3-[2-[[(1S)-2-(4-nitrophenyl)-1-(2-phenyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-oxazol-5-yl]phenyl]methanol)?

The IUPAC name of azanium;N-[4-[(2S)-2-[[5-[3-(hydroxymethyl)phenyl]-1,3-oxazol-2-yl]amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamate;4-[(1S)-1-isothiocyanato-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazole;methane;bis([3-[2-[[(1S)-2-(4-nitrophenyl)-1-(2-phenyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-oxazol-5-yl]phenyl]methanol) (CID 160557634) is azanium;N-[4-[(2S)-2-[[5-[3-(hydroxymethyl)phenyl]-1,3-oxazol-2-yl]amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamate;4-[(1S)-1-isothiocyanato-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazole;methane;bis([3-[2-[[(1S)-2-(4-nitrophenyl)-1-(2-phenyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-oxazol-5-yl]phenyl]methanol).

What is the SMILES notation for azanium;N-[4-[(2S)-2-[[5-[3-(hydroxymethyl)phenyl]-1,3-oxazol-2-yl]amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamate;4-[(1S)-1-isothiocyanato-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazole;methane;bis([3-[2-[[(1S)-2-(4-nitrophenyl)-1-(2-phenyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-oxazol-5-yl]phenyl]methanol)?

The canonical SMILES for azanium;N-[4-[(2S)-2-[[5-[3-(hydroxymethyl)phenyl]-1,3-oxazol-2-yl]amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamate;4-[(1S)-1-isothiocyanato-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazole;methane;bis([3-[2-[[(1S)-2-(4-nitrophenyl)-1-(2-phenyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-oxazol-5-yl]phenyl]methanol) is C.O=S(=O)([O-])Nc1ccc(C[C@H](Nc2ncc(-c3cccc(CO)c3)o2)c2csc(-c3ccccc3)n2)cc1.O=[N+]([O-])c1ccc(C[C@H](N=C=S)c2csc(-c3ccccc3)n2)cc1.O=[N+]([O-])c1ccc(C[C@H](Nc2ncc(-c3cccc(CO)c3)o2)c2csc(-c3ccccc3)n2)cc1.O=[N+]([O-])c1ccc(C[C@H](Nc2ncc(-c3cccc(CO)c3)o2)c2csc(-c3ccccc3)n2)cc1.[NH4+].

What is the InChIKey of azanium;N-[4-[(2S)-2-[[5-[3-(hydroxymethyl)phenyl]-1,3-oxazol-2-yl]amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamate;4-[(1S)-1-isothiocyanato-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazole;methane;bis([3-[2-[[(1S)-2-(4-nitrophenyl)-1-(2-phenyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-oxazol-5-yl]phenyl]methanol)?

The InChIKey is UJODAIRZMYCOLT-SHCOPHEASA-N. The full InChI is InChI=1S/C27H24N4O5S2.2C27H22N4O4S.C18H13N3O2S2.CH4.H3N/c32-16-19-5-4-8-21(13-19)25-15-28-27(36-25)30-23(14-18-9-11-22(12-10-18)31-38(33,34)35)24-17-37-26(29-24)20-6-2-1-3-7-20;2*32-16-19-5-4-8-21(13-19)25-15-28-27(35-25)30-23(14-18-9-11-22(12-10-18)31(33)34)24-17-36-26(29-24)20-6-2-1-3-7-20;22-21(23)15-8-6-13(7-9-15)10-16(19-12-24)17-11-25-18(20-17)14-4-2-1-3-5-14;;/h1-13,15,17,23,31-32H,14,16H2,(H,28,30)(H,33,34,35);2*1-13,15,17,23,32H,14,16H2,(H,28,30);1-9,11,16H,10H2;1H4;1H3/t3*23-;16-;;/m0000../s1.

What are the key properties of azanium;N-[4-[(2S)-2-[[5-[3-(hydroxymethyl)phenyl]-1,3-oxazol-2-yl]amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamate;4-[(1S)-1-isothiocyanato-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazole;methane;bis([3-[2-[[(1S)-2-(4-nitrophenyl)-1-(2-phenyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-oxazol-5-yl]phenyl]methanol)?

azanium;N-[4-[(2S)-2-[[5-[3-(hydroxymethyl)phenyl]-1,3-oxazol-2-yl]amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamate;4-[(1S)-1-isothiocyanato-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazole;methane;bis([3-[2-[[(1S)-2-(4-nitrophenyl)-1-(2-phenyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-oxazol-5-yl]phenyl]methanol) has a molecular weight of 1946.30 g/mol, XLogP of 23.87, 34 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for azanium;N-[4-[(2S)-2-[[5-[3-(hydroxymethyl)phenyl]-1,3-oxazol-2-yl]amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamate;4-[(1S)-1-isothiocyanato-2-(4-nitrophenyl)ethyl]-2-phenyl-1,3-thiazole;methane;bis([3-[2-[[(1S)-2-(4-nitrophenyl)-1-(2-phenyl-1,3-thiazol-4-yl)ethyl]amino]-1,3-oxazol-5-yl]phenyl]methanol) is sourced from PubChem (CID 160557634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).