4-bromo-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;4-(dimethylamino)-N-[4-(2-methoxy-4-pyridinyl)-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]butanamide;4-(dimethylamino)-N-[4-(2-oxo-1H-pyridin-4-yl)-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]butanamide;N',N'-dimethylethane-1,2-diamine;iodomethane;methane;(2-methoxy-4-pyridinyl)boronic acid;4-(2-methoxy-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;tribromoborane;trimethyl-[4-oxo-4-[N-[4-(2-oxo-1H-pyridin-4-yl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)anilino]butyl]azanium;iodide

C104H117B2Br4F15I2N20O10S5 — CID 158522231

About 4-bromo-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;4-(dimethylamino)-N-[4-(2-methoxy-4-pyridinyl)-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]butanamide;4-(dimethylamino)-N-[4-(2-oxo-1H-pyridin-4-yl)-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]butanamide;N',N'-dimethylethane-1,2-diamine;iodomethane;methane;(2-methoxy-4-pyridinyl)boronic acid;4-(2-methoxy-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;tribromoborane;trimethyl-[4-oxo-4-[N-[4-(2-oxo-1H-pyridin-4-yl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)anilino]butyl]azanium;iodide

4-bromo-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;4-(dimethylamino)-N-[4-(2-methoxy-4-pyridinyl)-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]butanamide;4-(dimethylamino)-N-[4-(2-oxo-1H-pyridin-4-yl)-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]butanamide;N',N'-dimethylethane-1,2-diamine;iodomethane;methane;(2-methoxy-4-pyridinyl)boronic acid;4-(2-methoxy-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;tribromoborane;trimethyl-[4-oxo-4-[N-[4-(2-oxo-1H-pyridin-4-yl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)anilino]butyl]azanium;iodide (PubChem CID 158522231) has the molecular formula C104H117B2Br4F15I2N20O10S5 and a molecular weight of 2847.56 g/mol. Its IUPAC name is 4-bromo-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;4-(dimethylamino)-N-[4-(2-methoxy-4-pyridinyl)-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]butanamide;4-(dimethylamino)-N-[4-(2-oxo-1H-pyridin-4-yl)-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]butanamide;N',N'-dimethylethane-1,2-diamine;iodomethane;methane;(2-methoxy-4-pyridinyl)boronic acid;4-(2-methoxy-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;tribromoborane;trimethyl-[4-oxo-4-[N-[4-(2-oxo-1H-pyridin-4-yl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)anilino]butyl]azanium;iodide.

Molecular Properties

• Compound Name: 4-bromo-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;4-(dimethylamino)-N-[4-(2-methoxy-4-pyridinyl)-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]butanamide;4-(dimethylamino)-N-[4-(2-oxo-1H-pyridin-4-yl)-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]butanamide;N',N'-dimethylethane-1,2-diamine;iodomethane;methane;(2-methoxy-4-pyridinyl)boronic acid;4-(2-methoxy-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;tribromoborane;trimethyl-[4-oxo-4-[N-[4-(2-oxo-1H-pyridin-4-yl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)anilino]butyl]azanium;iodide
• PubChem CID: 158522231
• Molecular Formula: C104H117B2Br4F15I2N20O10S5
• Molecular Weight: 2847.56 g/mol
• Exact Mass: 2842.26
• IUPAC Name: 4-bromo-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;4-(dimethylamino)-N-[4-(2-methoxy-4-pyridinyl)-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]butanamide;4-(dimethylamino)-N-[4-(2-oxo-1H-pyridin-4-yl)-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]butanamide;N',N'-dimethylethane-1,2-diamine;iodomethane;methane;(2-methoxy-4-pyridinyl)boronic acid;4-(2-methoxy-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;tribromoborane;trimethyl-[4-oxo-4-[N-[4-(2-oxo-1H-pyridin-4-yl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)anilino]butyl]azanium;iodide
• SMILES: BrB(Br)Br.C.C.CI.CN(C)CCCC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(-c2cc[nH]c(=O)c2)cs1.CN(C)CCN.COc1cc(-c2csc(N(C(=O)CCCN(C)C)c3cccc(C(F)(F)F)c3)n2)ccn1.COc1cc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)ccn1.COc1cc(B(O)O)ccn1.C[N+](C)(C)CCCC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(-c2cc[nH]c(=O)c2)cs1.FC(F)(F)c1cccc(Nc2nc(Br)cs2)c1.[I-]
• InChI: InChI=1S/2C22H23F3N4O2S.C21H21F3N4O2S.C16H12F3N3OS.C10H6BrF3N2S.C6H8BNO3.C4H12N2.CH3I.2CH4.BBr3.HI/c1-29(2,3)11-5-8-20(31)28(17-7-4-6-16(13-17)22(23,24)25)21-27-18(14-32-21)15-9-10-26-19(30)12-15;1-28(2)11-5-8-20(30)29(17-7-4-6-16(13-17)22(23,24)25)21-27-18(14-32-21)15-9-10-26-19(12-15)31-3;1-27(2)10-4-7-19(30)28(16-6-3-5-15(12-16)21(22,23)24)20-26-17(13-31-20)14-8-9-25-18(29)11-14;1-23-14-7-10(5-6-20-14)13-9-24-15(22-13)21-12-4-2-3-11(8-12)16(17,18)19;11-8-5-17-9(16-8)15-7-3-1-2-6(4-7)10(12,13)14;1-11-6-4-5(7(9)10)2-3-8-6;1-6(2)4-3-5;1-2;;;2-1(3)4;/h2*4,6-7,9-10,12-14H,5,8,11H2,1-3H3;3,5-6,8-9,11-13H,4,7,10H2,1-2H3,(H,25,29);2-9H,1H3,(H,21,22);1-5H,(H,15,16);2-4,9-10H,1H3;3-5H2,1-2H3;1H3;2*1H4;;1H
• InChIKey: SGUQHLXVDLCXFW-UHFFFAOYSA-N
• XLogP: 23.84
• TPSA: 357.72 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 32
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2847.56
LogP ≤ 5	23.84
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 4-bromo-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;4-(dimethylamino)-N-[4-(2-methoxy-4-pyridinyl)-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]butanamide;4-(dimethylamino)-N-[4-(2-oxo-1H-pyridin-4-yl)-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]butanamide;N',N'-dimethylethane-1,2-diamine;iodomethane;methane;(2-methoxy-4-pyridinyl)boronic acid;4-(2-methoxy-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;tribromoborane;trimethyl-[4-oxo-4-[N-[4-(2-oxo-1H-pyridin-4-yl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)anilino]butyl]azanium;iodide?

The IUPAC name of 4-bromo-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;4-(dimethylamino)-N-[4-(2-methoxy-4-pyridinyl)-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]butanamide;4-(dimethylamino)-N-[4-(2-oxo-1H-pyridin-4-yl)-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]butanamide;N',N'-dimethylethane-1,2-diamine;iodomethane;methane;(2-methoxy-4-pyridinyl)boronic acid;4-(2-methoxy-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;tribromoborane;trimethyl-[4-oxo-4-[N-[4-(2-oxo-1H-pyridin-4-yl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)anilino]butyl]azanium;iodide (CID 158522231) is 4-bromo-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;4-(dimethylamino)-N-[4-(2-methoxy-4-pyridinyl)-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]butanamide;4-(dimethylamino)-N-[4-(2-oxo-1H-pyridin-4-yl)-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]butanamide;N',N'-dimethylethane-1,2-diamine;iodomethane;methane;(2-methoxy-4-pyridinyl)boronic acid;4-(2-methoxy-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;tribromoborane;trimethyl-[4-oxo-4-[N-[4-(2-oxo-1H-pyridin-4-yl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)anilino]butyl]azanium;iodide.

What is the SMILES notation for 4-bromo-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;4-(dimethylamino)-N-[4-(2-methoxy-4-pyridinyl)-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]butanamide;4-(dimethylamino)-N-[4-(2-oxo-1H-pyridin-4-yl)-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]butanamide;N',N'-dimethylethane-1,2-diamine;iodomethane;methane;(2-methoxy-4-pyridinyl)boronic acid;4-(2-methoxy-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;tribromoborane;trimethyl-[4-oxo-4-[N-[4-(2-oxo-1H-pyridin-4-yl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)anilino]butyl]azanium;iodide?

The canonical SMILES for 4-bromo-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;4-(dimethylamino)-N-[4-(2-methoxy-4-pyridinyl)-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]butanamide;4-(dimethylamino)-N-[4-(2-oxo-1H-pyridin-4-yl)-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]butanamide;N',N'-dimethylethane-1,2-diamine;iodomethane;methane;(2-methoxy-4-pyridinyl)boronic acid;4-(2-methoxy-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;tribromoborane;trimethyl-[4-oxo-4-[N-[4-(2-oxo-1H-pyridin-4-yl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)anilino]butyl]azanium;iodide is BrB(Br)Br.C.C.CI.CN(C)CCCC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(-c2cc[nH]c(=O)c2)cs1.CN(C)CCN.COc1cc(-c2csc(N(C(=O)CCCN(C)C)c3cccc(C(F)(F)F)c3)n2)ccn1.COc1cc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)ccn1.COc1cc(B(O)O)ccn1.C[N+](C)(C)CCCC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(-c2cc[nH]c(=O)c2)cs1.FC(F)(F)c1cccc(Nc2nc(Br)cs2)c1.[I-].

What is the InChIKey of 4-bromo-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;4-(dimethylamino)-N-[4-(2-methoxy-4-pyridinyl)-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]butanamide;4-(dimethylamino)-N-[4-(2-oxo-1H-pyridin-4-yl)-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]butanamide;N',N'-dimethylethane-1,2-diamine;iodomethane;methane;(2-methoxy-4-pyridinyl)boronic acid;4-(2-methoxy-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;tribromoborane;trimethyl-[4-oxo-4-[N-[4-(2-oxo-1H-pyridin-4-yl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)anilino]butyl]azanium;iodide?

The InChIKey is SGUQHLXVDLCXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H23F3N4O2S.C21H21F3N4O2S.C16H12F3N3OS.C10H6BrF3N2S.C6H8BNO3.C4H12N2.CH3I.2CH4.BBr3.HI/c1-29(2,3)11-5-8-20(31)28(17-7-4-6-16(13-17)22(23,24)25)21-27-18(14-32-21)15-9-10-26-19(30)12-15;1-28(2)11-5-8-20(30)29(17-7-4-6-16(13-17)22(23,24)25)21-27-18(14-32-21)15-9-10-26-19(12-15)31-3;1-27(2)10-4-7-19(30)28(16-6-3-5-15(12-16)21(22,23)24)20-26-17(13-31-20)14-8-9-25-18(29)11-14;1-23-14-7-10(5-6-20-14)13-9-24-15(22-13)21-12-4-2-3-11(8-12)16(17,18)19;11-8-5-17-9(16-8)15-7-3-1-2-6(4-7)10(12,13)14;1-11-6-4-5(7(9)10)2-3-8-6;1-6(2)4-3-5;1-2;;;2-1(3)4;/h2*4,6-7,9-10,12-14H,5,8,11H2,1-3H3;3,5-6,8-9,11-13H,4,7,10H2,1-2H3,(H,25,29);2-9H,1H3,(H,21,22);1-5H,(H,15,16);2-4,9-10H,1H3;3-5H2,1-2H3;1H3;2*1H4;;1H.

What are the key properties of 4-bromo-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;4-(dimethylamino)-N-[4-(2-methoxy-4-pyridinyl)-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]butanamide;4-(dimethylamino)-N-[4-(2-oxo-1H-pyridin-4-yl)-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]butanamide;N',N'-dimethylethane-1,2-diamine;iodomethane;methane;(2-methoxy-4-pyridinyl)boronic acid;4-(2-methoxy-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;tribromoborane;trimethyl-[4-oxo-4-[N-[4-(2-oxo-1H-pyridin-4-yl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)anilino]butyl]azanium;iodide?

4-bromo-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;4-(dimethylamino)-N-[4-(2-methoxy-4-pyridinyl)-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]butanamide;4-(dimethylamino)-N-[4-(2-oxo-1H-pyridin-4-yl)-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]butanamide;N',N'-dimethylethane-1,2-diamine;iodomethane;methane;(2-methoxy-4-pyridinyl)boronic acid;4-(2-methoxy-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;tribromoborane;trimethyl-[4-oxo-4-[N-[4-(2-oxo-1H-pyridin-4-yl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)anilino]butyl]azanium;iodide has a molecular weight of 2847.56 g/mol, XLogP of 23.84, 32 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;4-(dimethylamino)-N-[4-(2-methoxy-4-pyridinyl)-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]butanamide;4-(dimethylamino)-N-[4-(2-oxo-1H-pyridin-4-yl)-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]butanamide;N',N'-dimethylethane-1,2-diamine;iodomethane;methane;(2-methoxy-4-pyridinyl)boronic acid;4-(2-methoxy-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;tribromoborane;trimethyl-[4-oxo-4-[N-[4-(2-oxo-1H-pyridin-4-yl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)anilino]butyl]azanium;iodide is sourced from PubChem (CID 158522231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).