sodium;amino(hydroxy)azanide;5-(bromomethyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazole;bis(ethyl 2-methyl-2-[[3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate);2-methyloxolane;2-methyl-2-[[3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid;prop-1-yne

C94H103BrF12N13NaO11S4 — CID 161279720

IUPACsodium;amino(hydroxy)azanide;5-(bromomethyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazole;bis(ethyl 2-methyl-2-[[3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate);2-methyloxolane;2-methyl-2-[[3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid;prop-1-yne
SMILESC#CC.CC(C)(Oc1ccc2c(c1)CCN(Cc1nc(-c3ccc(C(F)(F)F)cc3)ns1)CC2)C(=O)O.CC1CCCO1.CCOC(=O)C(C)(C)Oc1ccc2c(c1)CCN(Cc1nc(-c3ccc(C(F)(F)F)cc3)ns1)CC2.CCOC(=O)C(C)(C)Oc1ccc2c(c1)CCN(Cc1nc(-c3ccc(C(F)(F)F)cc3)ns1)CC2.FC(F)(F)c1ccc(-c2nsc(CBr)n2)cc1.N[N-]O.[Na+]
InChIInChI=1S/2C26H28F3N3O3S.C24H24F3N3O3S.C10H6BrF3N2S.C5H10O.C3H4.H3N2O.Na/c2*1-4-34-24(33)25(2,3)35-21-10-7-17-11-13-32(14-12-19(17)15-21)16-22-30-23(31-36-22)18-5-8-20(9-6-18)26(27,28)29;1-23(2,22(31)32)33-19-8-5-15-9-11-30(12-10-17(15)13-19)14-20-28-21(29-34-20)16-3-6-18(7-4-16)24(25,26)27;11-5-8-15-9(16-17-8)6-1-3-7(4-2-6)10(12,13)14;1-5-3-2-4-6-5;1-3-2;1-2-3;/h2*5-10,15H,4,11-14,16H2,1-3H3;3-8,13H,9-12,14H2,1-2H3,(H,31,32);1-4H,5H2;5H,2-4H2,1H3;1H,2H3;3H,1H2;/q;;;;;;-1;+1
InChIKeyVEXMVBXWXZLVCG-UHFFFAOYSA-N
MW2050.08 g/mol
LogP18.73
Rot. Bonds22

About sodium;amino(hydroxy)azanide;5-(bromomethyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazole;bis(ethyl 2-methyl-2-[[3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate);2-methyloxolane;2-methyl-2-[[3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid;prop-1-yne

sodium;amino(hydroxy)azanide;5-(bromomethyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazole;bis(ethyl 2-methyl-2-[[3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate);2-methyloxolane;2-methyl-2-[[3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid;prop-1-yne (PubChem CID 161279720) has the molecular formula C94H103BrF12N13NaO11S4 and a molecular weight of 2050.08 g/mol. Its IUPAC name is sodium;amino(hydroxy)azanide;5-(bromomethyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazole;bis(ethyl 2-methyl-2-[[3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate);2-methyloxolane;2-methyl-2-[[3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid;prop-1-yne.

Molecular Properties

Compound Namesodium;amino(hydroxy)azanide;5-(bromomethyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazole;bis(ethyl 2-methyl-2-[[3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate);2-methyloxolane;2-methyl-2-[[3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid;prop-1-yne
PubChem CID161279720
Molecular FormulaC94H103BrF12N13NaO11S4
Molecular Weight2050.08 g/mol
Exact Mass2047.57
IUPAC Namesodium;amino(hydroxy)azanide;5-(bromomethyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazole;bis(ethyl 2-methyl-2-[[3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate);2-methyloxolane;2-methyl-2-[[3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid;prop-1-yne
SMILESC#CC.CC(C)(Oc1ccc2c(c1)CCN(Cc1nc(-c3ccc(C(F)(F)F)cc3)ns1)CC2)C(=O)O.CC1CCCO1.CCOC(=O)C(C)(C)Oc1ccc2c(c1)CCN(Cc1nc(-c3ccc(C(F)(F)F)cc3)ns1)CC2.CCOC(=O)C(C)(C)Oc1ccc2c(c1)CCN(Cc1nc(-c3ccc(C(F)(F)F)cc3)ns1)CC2.FC(F)(F)c1ccc(-c2nsc(CBr)n2)cc1.N[N-]O.[Na+]
InChIInChI=1S/2C26H28F3N3O3S.C24H24F3N3O3S.C10H6BrF3N2S.C5H10O.C3H4.H3N2O.Na/c2*1-4-34-24(33)25(2,3)35-21-10-7-17-11-13-32(14-12-19(17)15-21)16-22-30-23(31-36-22)18-5-8-20(9-6-18)26(27,28)29;1-23(2,22(31)32)33-19-8-5-15-9-11-30(12-10-17(15)13-19)14-20-28-21(29-34-20)16-3-6-18(7-4-16)24(25,26)27;11-5-8-15-9(16-17-8)6-1-3-7(4-2-6)10(12,13)14;1-5-3-2-4-6-5;1-3-2;1-2-3;/h2*5-10,15H,4,11-14,16H2,1-3H3;3-8,13H,9-12,14H2,1-2H3,(H,31,32);1-4H,5H2;5H,2-4H2,1H3;1H,2H3;3H,1H2;/q;;;;;;-1;+1
InChIKeyVEXMVBXWXZLVCG-UHFFFAOYSA-N
XLogP18.73
TPSA300.01 Ų
H-Bond Donors3
H-Bond Acceptors26
Rotatable Bonds22
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002050.08
LogP ≤ 518.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze sodium;amino(hydroxy)azanide;5-(bromomethyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazole;bis(ethyl 2-methyl-2-[[3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate);2-methyloxolane;2-methyl-2-[[3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid;prop-1-yne with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;amino(hydroxy)azanide;5-(bromomethyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazole;bis(ethyl 2-methyl-2-[[3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate);2-methyloxolane;2-methyl-2-[[3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid;prop-1-yne?
The IUPAC name of sodium;amino(hydroxy)azanide;5-(bromomethyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazole;bis(ethyl 2-methyl-2-[[3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate);2-methyloxolane;2-methyl-2-[[3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid;prop-1-yne (CID 161279720) is sodium;amino(hydroxy)azanide;5-(bromomethyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazole;bis(ethyl 2-methyl-2-[[3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate);2-methyloxolane;2-methyl-2-[[3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid;prop-1-yne.
What is the SMILES notation for sodium;amino(hydroxy)azanide;5-(bromomethyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazole;bis(ethyl 2-methyl-2-[[3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate);2-methyloxolane;2-methyl-2-[[3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid;prop-1-yne?
The canonical SMILES for sodium;amino(hydroxy)azanide;5-(bromomethyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazole;bis(ethyl 2-methyl-2-[[3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate);2-methyloxolane;2-methyl-2-[[3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid;prop-1-yne is C#CC.CC(C)(Oc1ccc2c(c1)CCN(Cc1nc(-c3ccc(C(F)(F)F)cc3)ns1)CC2)C(=O)O.CC1CCCO1.CCOC(=O)C(C)(C)Oc1ccc2c(c1)CCN(Cc1nc(-c3ccc(C(F)(F)F)cc3)ns1)CC2.CCOC(=O)C(C)(C)Oc1ccc2c(c1)CCN(Cc1nc(-c3ccc(C(F)(F)F)cc3)ns1)CC2.FC(F)(F)c1ccc(-c2nsc(CBr)n2)cc1.N[N-]O.[Na+].
What is the InChIKey of sodium;amino(hydroxy)azanide;5-(bromomethyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazole;bis(ethyl 2-methyl-2-[[3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate);2-methyloxolane;2-methyl-2-[[3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid;prop-1-yne?
The InChIKey is VEXMVBXWXZLVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H28F3N3O3S.C24H24F3N3O3S.C10H6BrF3N2S.C5H10O.C3H4.H3N2O.Na/c2*1-4-34-24(33)25(2,3)35-21-10-7-17-11-13-32(14-12-19(17)15-21)16-22-30-23(31-36-22)18-5-8-20(9-6-18)26(27,28)29;1-23(2,22(31)32)33-19-8-5-15-9-11-30(12-10-17(15)13-19)14-20-28-21(29-34-20)16-3-6-18(7-4-16)24(25,26)27;11-5-8-15-9(16-17-8)6-1-3-7(4-2-6)10(12,13)14;1-5-3-2-4-6-5;1-3-2;1-2-3;/h2*5-10,15H,4,11-14,16H2,1-3H3;3-8,13H,9-12,14H2,1-2H3,(H,31,32);1-4H,5H2;5H,2-4H2,1H3;1H,2H3;3H,1H2;/q;;;;;;-1;+1.
What are the key properties of sodium;amino(hydroxy)azanide;5-(bromomethyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazole;bis(ethyl 2-methyl-2-[[3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate);2-methyloxolane;2-methyl-2-[[3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid;prop-1-yne?
sodium;amino(hydroxy)azanide;5-(bromomethyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazole;bis(ethyl 2-methyl-2-[[3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate);2-methyloxolane;2-methyl-2-[[3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid;prop-1-yne has a molecular weight of 2050.08 g/mol, XLogP of 18.73, 22 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;amino(hydroxy)azanide;5-(bromomethyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazole;bis(ethyl 2-methyl-2-[[3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoate);2-methyloxolane;2-methyl-2-[[3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid;prop-1-yne is sourced from PubChem (CID 161279720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).