acetonitrile;2-(dimethylamino)ethanol;4-[2-[2-(dimethylamino)ethoxy]-4-pyridinyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;4-(2-fluoro-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;iodomethane;methane;trimethyl-[2-[[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]ethyl]azanium;iodide

C62H71F10I2N13O3S3 — CID 159727147

About acetonitrile;2-(dimethylamino)ethanol;4-[2-[2-(dimethylamino)ethoxy]-4-pyridinyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;4-(2-fluoro-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;iodomethane;methane;trimethyl-[2-[[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]ethyl]azanium;iodide

acetonitrile;2-(dimethylamino)ethanol;4-[2-[2-(dimethylamino)ethoxy]-4-pyridinyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;4-(2-fluoro-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;iodomethane;methane;trimethyl-[2-[[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]ethyl]azanium;iodide (PubChem CID 159727147) has the molecular formula C62H71F10I2N13O3S3 and a molecular weight of 1586.33 g/mol. Its IUPAC name is acetonitrile;2-(dimethylamino)ethanol;4-[2-[2-(dimethylamino)ethoxy]-4-pyridinyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;4-(2-fluoro-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;iodomethane;methane;trimethyl-[2-[[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]ethyl]azanium;iodide.

Molecular Properties

• Compound Name: acetonitrile;2-(dimethylamino)ethanol;4-[2-[2-(dimethylamino)ethoxy]-4-pyridinyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;4-(2-fluoro-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;iodomethane;methane;trimethyl-[2-[[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]ethyl]azanium;iodide
• PubChem CID: 159727147
• Molecular Formula: C62H71F10I2N13O3S3
• Molecular Weight: 1586.33 g/mol
• Exact Mass: 1585.29
• IUPAC Name: acetonitrile;2-(dimethylamino)ethanol;4-[2-[2-(dimethylamino)ethoxy]-4-pyridinyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;4-(2-fluoro-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;iodomethane;methane;trimethyl-[2-[[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]ethyl]azanium;iodide
• SMILES: C.CC#N.CI.CN(C)CCO.CN(C)CCOc1cc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)ccn1.C[N+](C)(C)CCOc1cc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)ccn1.Fc1cc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)ccn1.[I-]
• InChI: InChI=1S/C20H22F3N4OS.C19H19F3N4OS.C15H9F4N3S.C4H11NO.C2H3N.CH3I.CH4.HI/c1-27(2,3)9-10-28-18-11-14(7-8-24-18)17-13-29-19(26-17)25-16-6-4-5-15(12-16)20(21,22)23;1-26(2)8-9-27-17-10-13(6-7-23-17)16-12-28-18(25-16)24-15-5-3-4-14(11-15)19(20,21)22;16-13-6-9(4-5-20-13)12-8-23-14(22-12)21-11-3-1-2-10(7-11)15(17,18)19;1-5(2)3-4-6;1-2-3;1-2;;/h4-8,11-13H,9-10H2,1-3H3,(H,25,26);3-7,10-12H,8-9H2,1-2H3,(H,24,25);1-8H,(H,21,22);6H,3-4H2,1-2H3;1H3;1H3;1H4;1H/q+1;;;;;;;/p-1
• InChIKey: IAAVMOMPEBEZHE-UHFFFAOYSA-M
• XLogP: 13.83
• TPSA: 182.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1586.33
LogP ≤ 5	13.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetonitrile;2-(dimethylamino)ethanol;4-[2-[2-(dimethylamino)ethoxy]-4-pyridinyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;4-(2-fluoro-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;iodomethane;methane;trimethyl-[2-[[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]ethyl]azanium;iodide?

The IUPAC name of acetonitrile;2-(dimethylamino)ethanol;4-[2-[2-(dimethylamino)ethoxy]-4-pyridinyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;4-(2-fluoro-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;iodomethane;methane;trimethyl-[2-[[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]ethyl]azanium;iodide (CID 159727147) is acetonitrile;2-(dimethylamino)ethanol;4-[2-[2-(dimethylamino)ethoxy]-4-pyridinyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;4-(2-fluoro-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;iodomethane;methane;trimethyl-[2-[[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]ethyl]azanium;iodide.

What is the SMILES notation for acetonitrile;2-(dimethylamino)ethanol;4-[2-[2-(dimethylamino)ethoxy]-4-pyridinyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;4-(2-fluoro-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;iodomethane;methane;trimethyl-[2-[[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]ethyl]azanium;iodide?

The canonical SMILES for acetonitrile;2-(dimethylamino)ethanol;4-[2-[2-(dimethylamino)ethoxy]-4-pyridinyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;4-(2-fluoro-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;iodomethane;methane;trimethyl-[2-[[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]ethyl]azanium;iodide is C.CC#N.CI.CN(C)CCO.CN(C)CCOc1cc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)ccn1.C[N+](C)(C)CCOc1cc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)ccn1.Fc1cc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)ccn1.[I-].

What is the InChIKey of acetonitrile;2-(dimethylamino)ethanol;4-[2-[2-(dimethylamino)ethoxy]-4-pyridinyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;4-(2-fluoro-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;iodomethane;methane;trimethyl-[2-[[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]ethyl]azanium;iodide?

The InChIKey is IAAVMOMPEBEZHE-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H22F3N4OS.C19H19F3N4OS.C15H9F4N3S.C4H11NO.C2H3N.CH3I.CH4.HI/c1-27(2,3)9-10-28-18-11-14(7-8-24-18)17-13-29-19(26-17)25-16-6-4-5-15(12-16)20(21,22)23;1-26(2)8-9-27-17-10-13(6-7-23-17)16-12-28-18(25-16)24-15-5-3-4-14(11-15)19(20,21)22;16-13-6-9(4-5-20-13)12-8-23-14(22-12)21-11-3-1-2-10(7-11)15(17,18)19;1-5(2)3-4-6;1-2-3;1-2;;/h4-8,11-13H,9-10H2,1-3H3,(H,25,26);3-7,10-12H,8-9H2,1-2H3,(H,24,25);1-8H,(H,21,22);6H,3-4H2,1-2H3;1H3;1H3;1H4;1H/q+1;;;;;;;/p-1.

What are the key properties of acetonitrile;2-(dimethylamino)ethanol;4-[2-[2-(dimethylamino)ethoxy]-4-pyridinyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;4-(2-fluoro-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;iodomethane;methane;trimethyl-[2-[[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]ethyl]azanium;iodide?

acetonitrile;2-(dimethylamino)ethanol;4-[2-[2-(dimethylamino)ethoxy]-4-pyridinyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;4-(2-fluoro-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;iodomethane;methane;trimethyl-[2-[[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]ethyl]azanium;iodide has a molecular weight of 1586.33 g/mol, XLogP of 13.83, 19 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;2-(dimethylamino)ethanol;4-[2-[2-(dimethylamino)ethoxy]-4-pyridinyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;4-(2-fluoro-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;iodomethane;methane;trimethyl-[2-[[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]ethyl]azanium;iodide is sourced from PubChem (CID 159727147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).