hydroxylamine;N'-hydroxy-2-methoxy-4-[[4-(3-phenylmethoxypropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide;methane;2-methoxy-4-[[4-(3-phenylmethoxypropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzonitrile;hydrochloride

C59H61ClF6N6O8S2 — CID 160696002

IUPAChydroxylamine;N'-hydroxy-2-methoxy-4-[[4-(3-phenylmethoxypropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide;methane;2-methoxy-4-[[4-(3-phenylmethoxypropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzonitrile;hydrochloride
SMILESC.COc1cc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CCCOCc2ccccc2)ccc1C#N.COc1cc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CCCOCc2ccccc2)ccc1C(N)=NO.Cl.NO
InChIInChI=1S/C29H28F3N3O4S.C29H25F3N2O3S.CH4.ClH.H3NO/c1-37-25-16-22(13-14-23(25)27(33)35-36)39-18-26-24(8-5-15-38-17-19-6-3-2-4-7-19)34-28(40-26)20-9-11-21(12-10-20)29(30,31)32;1-35-26-16-24(14-11-22(26)17-33)37-19-27-25(8-5-15-36-18-20-6-3-2-4-7-20)34-28(38-27)21-9-12-23(13-10-21)29(30,31)32;;;1-2/h2-4,6-7,9-14,16,36H,5,8,15,17-18H2,1H3,(H2,33,35);2-4,6-7,9-14,16H,5,8,15,18-19H2,1H3;1H4;1H;2H,1H2
InChIKeyKXEROZNKBNQQIU-UHFFFAOYSA-N
MW1195.75 g/mol
LogP14.49
Rot. Bonds23

About hydroxylamine;N'-hydroxy-2-methoxy-4-[[4-(3-phenylmethoxypropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide;methane;2-methoxy-4-[[4-(3-phenylmethoxypropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzonitrile;hydrochloride

hydroxylamine;N'-hydroxy-2-methoxy-4-[[4-(3-phenylmethoxypropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide;methane;2-methoxy-4-[[4-(3-phenylmethoxypropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzonitrile;hydrochloride (PubChem CID 160696002) has the molecular formula C59H61ClF6N6O8S2 and a molecular weight of 1195.75 g/mol. Its IUPAC name is hydroxylamine;N'-hydroxy-2-methoxy-4-[[4-(3-phenylmethoxypropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide;methane;2-methoxy-4-[[4-(3-phenylmethoxypropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzonitrile;hydrochloride.

Molecular Properties

Compound Namehydroxylamine;N'-hydroxy-2-methoxy-4-[[4-(3-phenylmethoxypropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide;methane;2-methoxy-4-[[4-(3-phenylmethoxypropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzonitrile;hydrochloride
PubChem CID160696002
Molecular FormulaC59H61ClF6N6O8S2
Molecular Weight1195.75 g/mol
Exact Mass1194.36
IUPAC Namehydroxylamine;N'-hydroxy-2-methoxy-4-[[4-(3-phenylmethoxypropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide;methane;2-methoxy-4-[[4-(3-phenylmethoxypropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzonitrile;hydrochloride
SMILESC.COc1cc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CCCOCc2ccccc2)ccc1C#N.COc1cc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CCCOCc2ccccc2)ccc1C(N)=NO.Cl.NO
InChIInChI=1S/C29H28F3N3O4S.C29H25F3N2O3S.CH4.ClH.H3NO/c1-37-25-16-22(13-14-23(25)27(33)35-36)39-18-26-24(8-5-15-38-17-19-6-3-2-4-7-19)34-28(40-26)20-9-11-21(12-10-20)29(30,31)32;1-35-26-16-24(14-11-22(26)17-33)37-19-27-25(8-5-15-36-18-20-6-3-2-4-7-20)34-28(38-27)21-9-12-23(13-10-21)29(30,31)32;;;1-2/h2-4,6-7,9-14,16,36H,5,8,15,17-18H2,1H3,(H2,33,35);2-4,6-7,9-14,16H,5,8,15,18-19H2,1H3;1H4;1H;2H,1H2
InChIKeyKXEROZNKBNQQIU-UHFFFAOYSA-N
XLogP14.49
TPSA209.81 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds23
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001195.75
LogP ≤ 514.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}

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Frequently Asked Questions

What is the IUPAC name of hydroxylamine;N'-hydroxy-2-methoxy-4-[[4-(3-phenylmethoxypropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide;methane;2-methoxy-4-[[4-(3-phenylmethoxypropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzonitrile;hydrochloride?
The IUPAC name of hydroxylamine;N'-hydroxy-2-methoxy-4-[[4-(3-phenylmethoxypropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide;methane;2-methoxy-4-[[4-(3-phenylmethoxypropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzonitrile;hydrochloride (CID 160696002) is hydroxylamine;N'-hydroxy-2-methoxy-4-[[4-(3-phenylmethoxypropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide;methane;2-methoxy-4-[[4-(3-phenylmethoxypropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzonitrile;hydrochloride.
What is the SMILES notation for hydroxylamine;N'-hydroxy-2-methoxy-4-[[4-(3-phenylmethoxypropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide;methane;2-methoxy-4-[[4-(3-phenylmethoxypropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzonitrile;hydrochloride?
The canonical SMILES for hydroxylamine;N'-hydroxy-2-methoxy-4-[[4-(3-phenylmethoxypropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide;methane;2-methoxy-4-[[4-(3-phenylmethoxypropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzonitrile;hydrochloride is C.COc1cc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CCCOCc2ccccc2)ccc1C#N.COc1cc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CCCOCc2ccccc2)ccc1C(N)=NO.Cl.NO.
What is the InChIKey of hydroxylamine;N'-hydroxy-2-methoxy-4-[[4-(3-phenylmethoxypropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide;methane;2-methoxy-4-[[4-(3-phenylmethoxypropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzonitrile;hydrochloride?
The InChIKey is KXEROZNKBNQQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O4S.C29H25F3N2O3S.CH4.ClH.H3NO/c1-37-25-16-22(13-14-23(25)27(33)35-36)39-18-26-24(8-5-15-38-17-19-6-3-2-4-7-19)34-28(40-26)20-9-11-21(12-10-20)29(30,31)32;1-35-26-16-24(14-11-22(26)17-33)37-19-27-25(8-5-15-36-18-20-6-3-2-4-7-20)34-28(38-27)21-9-12-23(13-10-21)29(30,31)32;;;1-2/h2-4,6-7,9-14,16,36H,5,8,15,17-18H2,1H3,(H2,33,35);2-4,6-7,9-14,16H,5,8,15,18-19H2,1H3;1H4;1H;2H,1H2.
What are the key properties of hydroxylamine;N'-hydroxy-2-methoxy-4-[[4-(3-phenylmethoxypropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide;methane;2-methoxy-4-[[4-(3-phenylmethoxypropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzonitrile;hydrochloride?
hydroxylamine;N'-hydroxy-2-methoxy-4-[[4-(3-phenylmethoxypropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide;methane;2-methoxy-4-[[4-(3-phenylmethoxypropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzonitrile;hydrochloride has a molecular weight of 1195.75 g/mol, XLogP of 14.49, 23 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxylamine;N'-hydroxy-2-methoxy-4-[[4-(3-phenylmethoxypropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide;methane;2-methoxy-4-[[4-(3-phenylmethoxypropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzonitrile;hydrochloride is sourced from PubChem (CID 160696002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).