sodium;4-(2-aminoacetyl)benzonitrile;4-cyano-N'-[2-(3-iodophenyl)acetyl]benzohydrazide;3-[[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]methyl]benzoic acid;3-[[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;2-(3-iodophenyl)acetic acid;4-[5-[(3-iodophenyl)methyl]-1,3,4-oxadiazol-2-yl]benzonitrile;methane;methyl 4-cyanobenzoate;methyl 3-[[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]methyl]benzoate;(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine;phosphoryl trichloride;hydroxide;dihydrobromide

C133H118Br2Cl3I3N24NaO20PS2 — CID 159365349

About sodium;4-(2-aminoacetyl)benzonitrile;4-cyano-N'-[2-(3-iodophenyl)acetyl]benzohydrazide;3-[[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]methyl]benzoic acid;3-[[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;2-(3-iodophenyl)acetic acid;4-[5-[(3-iodophenyl)methyl]-1,3,4-oxadiazol-2-yl]benzonitrile;methane;methyl 4-cyanobenzoate;methyl 3-[[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]methyl]benzoate;(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine;phosphoryl trichloride;hydroxide;dihydrobromide

sodium;4-(2-aminoacetyl)benzonitrile;4-cyano-N'-[2-(3-iodophenyl)acetyl]benzohydrazide;3-[[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]methyl]benzoic acid;3-[[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;2-(3-iodophenyl)acetic acid;4-[5-[(3-iodophenyl)methyl]-1,3,4-oxadiazol-2-yl]benzonitrile;methane;methyl 4-cyanobenzoate;methyl 3-[[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]methyl]benzoate;(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine;phosphoryl trichloride;hydroxide;dihydrobromide (PubChem CID 159365349) has the molecular formula C133H118Br2Cl3I3N24NaO20PS2 and a molecular weight of 3137.53 g/mol. Its IUPAC name is sodium;4-(2-aminoacetyl)benzonitrile;4-cyano-N'-[2-(3-iodophenyl)acetyl]benzohydrazide;3-[[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]methyl]benzoic acid;3-[[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;2-(3-iodophenyl)acetic acid;4-[5-[(3-iodophenyl)methyl]-1,3,4-oxadiazol-2-yl]benzonitrile;methane;methyl 4-cyanobenzoate;methyl 3-[[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]methyl]benzoate;(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine;phosphoryl trichloride;hydroxide;dihydrobromide.

Molecular Properties

• Compound Name: sodium;4-(2-aminoacetyl)benzonitrile;4-cyano-N'-[2-(3-iodophenyl)acetyl]benzohydrazide;3-[[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]methyl]benzoic acid;3-[[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;2-(3-iodophenyl)acetic acid;4-[5-[(3-iodophenyl)methyl]-1,3,4-oxadiazol-2-yl]benzonitrile;methane;methyl 4-cyanobenzoate;methyl 3-[[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]methyl]benzoate;(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine;phosphoryl trichloride;hydroxide;dihydrobromide
• PubChem CID: 159365349
• Molecular Formula: C133H118Br2Cl3I3N24NaO20PS2
• Molecular Weight: 3137.53 g/mol
• Exact Mass: 3132.26
• IUPAC Name: sodium;4-(2-aminoacetyl)benzonitrile;4-cyano-N'-[2-(3-iodophenyl)acetyl]benzohydrazide;3-[[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]methyl]benzoic acid;3-[[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;2-(3-iodophenyl)acetic acid;4-[5-[(3-iodophenyl)methyl]-1,3,4-oxadiazol-2-yl]benzonitrile;methane;methyl 4-cyanobenzoate;methyl 3-[[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]methyl]benzoate;(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine;phosphoryl trichloride;hydroxide;dihydrobromide
• SMILES: Br.Br.C.COC(=O)c1ccc(C#N)cc1.COC(=O)c1cccc(Cc2nnc(-c3ccc(C#N)cc3)o2)c1.N#Cc1ccc(-c2nnc(Cc3cccc(C(=O)Nc4nc5c(s4)C[C@@H](N4CCOCC4)CC5)c3)o2)cc1.N#Cc1ccc(-c2nnc(Cc3cccc(C(=O)O)c3)o2)cc1.N#Cc1ccc(-c2nnc(Cc3cccc(I)c3)o2)cc1.N#Cc1ccc(C(=O)CN)cc1.N#Cc1ccc(C(=O)NNC(=O)Cc2cccc(I)c2)cc1.Nc1nc2c(s1)C[C@@H](N1CCOCC1)CC2.O=C(O)Cc1cccc(I)c1.O=P(Cl)(Cl)Cl.[Na+].[OH-]
• InChI: InChI=1S/C28H26N6O3S.C18H13N3O3.C17H11N3O3.C16H12IN3O2.C16H10IN3O.C11H17N3OS.C9H8N2O.C9H7NO2.C8H7IO2.CH4.2BrH.Cl3OP.Na.H2O/c29-17-18-4-6-20(7-5-18)27-33-32-25(37-27)15-19-2-1-3-21(14-19)26(35)31-28-30-23-9-8-22(16-24(23)38-28)34-10-12-36-13-11-34;1-23-18(22)15-4-2-3-13(9-15)10-16-20-21-17(24-16)14-7-5-12(11-19)6-8-14;18-10-11-4-6-13(7-5-11)16-20-19-15(23-16)9-12-2-1-3-14(8-12)17(21)22;17-14-3-1-2-12(8-14)9-15(21)19-20-16(22)13-6-4-11(10-18)5-7-13;17-14-3-1-2-12(8-14)9-15-19-20-16(21-15)13-6-4-11(10-18)5-7-13;12-11-13-9-2-1-8(7-10(9)16-11)14-3-5-15-6-4-14;10-5-7-1-3-8(4-2-7)9(12)6-11;1-12-9(11)8-4-2-7(6-10)3-5-8;9-7-3-1-2-6(4-7)5-8(10)11;;;;1-5(2,3)4;;/h1-7,14,22H,8-13,15-16H2,(H,30,31,35);2-9H,10H2,1H3;1-8H,9H2,(H,21,22);1-8H,9H2,(H,19,21)(H,20,22);1-8H,9H2;8H,1-7H2,(H2,12,13);1-4H,6,11H2;2-5H,1H3;1-4H,5H2,(H,10,11);1H4;2*1H;;;1H2/q;;;;;;;;;;;;;+1;/p-1/t22-;;;;;8-;;;;;;;;;/m0....0........./s1
• InChIKey: PBMADSQOSQFFEO-BPWRYMFESA-M
• XLogP: 22.26
• TPSA: 703.61 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 41
• Rotatable Bonds: 26
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3137.53
LogP ≤ 5	22.26
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;4-(2-aminoacetyl)benzonitrile;4-cyano-N'-[2-(3-iodophenyl)acetyl]benzohydrazide;3-[[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]methyl]benzoic acid;3-[[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;2-(3-iodophenyl)acetic acid;4-[5-[(3-iodophenyl)methyl]-1,3,4-oxadiazol-2-yl]benzonitrile;methane;methyl 4-cyanobenzoate;methyl 3-[[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]methyl]benzoate;(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine;phosphoryl trichloride;hydroxide;dihydrobromide?

The IUPAC name of sodium;4-(2-aminoacetyl)benzonitrile;4-cyano-N'-[2-(3-iodophenyl)acetyl]benzohydrazide;3-[[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]methyl]benzoic acid;3-[[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;2-(3-iodophenyl)acetic acid;4-[5-[(3-iodophenyl)methyl]-1,3,4-oxadiazol-2-yl]benzonitrile;methane;methyl 4-cyanobenzoate;methyl 3-[[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]methyl]benzoate;(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine;phosphoryl trichloride;hydroxide;dihydrobromide (CID 159365349) is sodium;4-(2-aminoacetyl)benzonitrile;4-cyano-N'-[2-(3-iodophenyl)acetyl]benzohydrazide;3-[[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]methyl]benzoic acid;3-[[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;2-(3-iodophenyl)acetic acid;4-[5-[(3-iodophenyl)methyl]-1,3,4-oxadiazol-2-yl]benzonitrile;methane;methyl 4-cyanobenzoate;methyl 3-[[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]methyl]benzoate;(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine;phosphoryl trichloride;hydroxide;dihydrobromide.

What is the SMILES notation for sodium;4-(2-aminoacetyl)benzonitrile;4-cyano-N'-[2-(3-iodophenyl)acetyl]benzohydrazide;3-[[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]methyl]benzoic acid;3-[[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;2-(3-iodophenyl)acetic acid;4-[5-[(3-iodophenyl)methyl]-1,3,4-oxadiazol-2-yl]benzonitrile;methane;methyl 4-cyanobenzoate;methyl 3-[[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]methyl]benzoate;(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine;phosphoryl trichloride;hydroxide;dihydrobromide?

The canonical SMILES for sodium;4-(2-aminoacetyl)benzonitrile;4-cyano-N'-[2-(3-iodophenyl)acetyl]benzohydrazide;3-[[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]methyl]benzoic acid;3-[[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;2-(3-iodophenyl)acetic acid;4-[5-[(3-iodophenyl)methyl]-1,3,4-oxadiazol-2-yl]benzonitrile;methane;methyl 4-cyanobenzoate;methyl 3-[[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]methyl]benzoate;(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine;phosphoryl trichloride;hydroxide;dihydrobromide is Br.Br.C.COC(=O)c1ccc(C#N)cc1.COC(=O)c1cccc(Cc2nnc(-c3ccc(C#N)cc3)o2)c1.N#Cc1ccc(-c2nnc(Cc3cccc(C(=O)Nc4nc5c(s4)C[C@@H](N4CCOCC4)CC5)c3)o2)cc1.N#Cc1ccc(-c2nnc(Cc3cccc(C(=O)O)c3)o2)cc1.N#Cc1ccc(-c2nnc(Cc3cccc(I)c3)o2)cc1.N#Cc1ccc(C(=O)CN)cc1.N#Cc1ccc(C(=O)NNC(=O)Cc2cccc(I)c2)cc1.Nc1nc2c(s1)C[C@@H](N1CCOCC1)CC2.O=C(O)Cc1cccc(I)c1.O=P(Cl)(Cl)Cl.[Na+].[OH-].

What is the InChIKey of sodium;4-(2-aminoacetyl)benzonitrile;4-cyano-N'-[2-(3-iodophenyl)acetyl]benzohydrazide;3-[[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]methyl]benzoic acid;3-[[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;2-(3-iodophenyl)acetic acid;4-[5-[(3-iodophenyl)methyl]-1,3,4-oxadiazol-2-yl]benzonitrile;methane;methyl 4-cyanobenzoate;methyl 3-[[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]methyl]benzoate;(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine;phosphoryl trichloride;hydroxide;dihydrobromide?

The InChIKey is PBMADSQOSQFFEO-BPWRYMFESA-M. The full InChI is InChI=1S/C28H26N6O3S.C18H13N3O3.C17H11N3O3.C16H12IN3O2.C16H10IN3O.C11H17N3OS.C9H8N2O.C9H7NO2.C8H7IO2.CH4.2BrH.Cl3OP.Na.H2O/c29-17-18-4-6-20(7-5-18)27-33-32-25(37-27)15-19-2-1-3-21(14-19)26(35)31-28-30-23-9-8-22(16-24(23)38-28)34-10-12-36-13-11-34;1-23-18(22)15-4-2-3-13(9-15)10-16-20-21-17(24-16)14-7-5-12(11-19)6-8-14;18-10-11-4-6-13(7-5-11)16-20-19-15(23-16)9-12-2-1-3-14(8-12)17(21)22;17-14-3-1-2-12(8-14)9-15(21)19-20-16(22)13-6-4-11(10-18)5-7-13;17-14-3-1-2-12(8-14)9-15-19-20-16(21-15)13-6-4-11(10-18)5-7-13;12-11-13-9-2-1-8(7-10(9)16-11)14-3-5-15-6-4-14;10-5-7-1-3-8(4-2-7)9(12)6-11;1-12-9(11)8-4-2-7(6-10)3-5-8;9-7-3-1-2-6(4-7)5-8(10)11;;;;1-5(2,3)4;;/h1-7,14,22H,8-13,15-16H2,(H,30,31,35);2-9H,10H2,1H3;1-8H,9H2,(H,21,22);1-8H,9H2,(H,19,21)(H,20,22);1-8H,9H2;8H,1-7H2,(H2,12,13);1-4H,6,11H2;2-5H,1H3;1-4H,5H2,(H,10,11);1H4;2*1H;;;1H2/q;;;;;;;;;;;;;+1;/p-1/t22-;;;;;8-;;;;;;;;;/m0....0........./s1.

What are the key properties of sodium;4-(2-aminoacetyl)benzonitrile;4-cyano-N'-[2-(3-iodophenyl)acetyl]benzohydrazide;3-[[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]methyl]benzoic acid;3-[[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;2-(3-iodophenyl)acetic acid;4-[5-[(3-iodophenyl)methyl]-1,3,4-oxadiazol-2-yl]benzonitrile;methane;methyl 4-cyanobenzoate;methyl 3-[[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]methyl]benzoate;(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine;phosphoryl trichloride;hydroxide;dihydrobromide?

sodium;4-(2-aminoacetyl)benzonitrile;4-cyano-N'-[2-(3-iodophenyl)acetyl]benzohydrazide;3-[[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]methyl]benzoic acid;3-[[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;2-(3-iodophenyl)acetic acid;4-[5-[(3-iodophenyl)methyl]-1,3,4-oxadiazol-2-yl]benzonitrile;methane;methyl 4-cyanobenzoate;methyl 3-[[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]methyl]benzoate;(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine;phosphoryl trichloride;hydroxide;dihydrobromide has a molecular weight of 3137.53 g/mol, XLogP of 22.26, 26 rotatable bonds, 7 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;4-(2-aminoacetyl)benzonitrile;4-cyano-N'-[2-(3-iodophenyl)acetyl]benzohydrazide;3-[[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]methyl]benzoic acid;3-[[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide;2-(3-iodophenyl)acetic acid;4-[5-[(3-iodophenyl)methyl]-1,3,4-oxadiazol-2-yl]benzonitrile;methane;methyl 4-cyanobenzoate;methyl 3-[[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]methyl]benzoate;(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine;phosphoryl trichloride;hydroxide;dihydrobromide is sourced from PubChem (CID 159365349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).