N-[[4-[1-(4-benzhydrylpiperazin-1-yl)ethenyl]-1,3-thiazol-2-yl]methyl]-N-(1,3-benzodioxol-5-ylmethyl)-1-[3-(trifluoromethyl)phenyl]methanamine;N-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethenyl]hydroxylamine;N-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]ethenyl]-2-methylpropan-1-amine;N-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]ethenyl]propan-1-amine

C113H116F9N13O11S4 — CID 159170485

About N-[[4-[1-(4-benzhydrylpiperazin-1-yl)ethenyl]-1,3-thiazol-2-yl]methyl]-N-(1,3-benzodioxol-5-ylmethyl)-1-[3-(trifluoromethyl)phenyl]methanamine;N-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethenyl]hydroxylamine;N-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]ethenyl]-2-methylpropan-1-amine;N-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]ethenyl]propan-1-amine

N-[[4-[1-(4-benzhydrylpiperazin-1-yl)ethenyl]-1,3-thiazol-2-yl]methyl]-N-(1,3-benzodioxol-5-ylmethyl)-1-[3-(trifluoromethyl)phenyl]methanamine;N-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethenyl]hydroxylamine;N-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]ethenyl]-2-methylpropan-1-amine;N-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]ethenyl]propan-1-amine (PubChem CID 159170485) has the molecular formula C113H116F9N13O11S4 and a molecular weight of 2131.50 g/mol. Its IUPAC name is N-[[4-[1-(4-benzhydrylpiperazin-1-yl)ethenyl]-1,3-thiazol-2-yl]methyl]-N-(1,3-benzodioxol-5-ylmethyl)-1-[3-(trifluoromethyl)phenyl]methanamine;N-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethenyl]hydroxylamine;N-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]ethenyl]-2-methylpropan-1-amine;N-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]ethenyl]propan-1-amine.

Molecular Properties

• Compound Name: N-[[4-[1-(4-benzhydrylpiperazin-1-yl)ethenyl]-1,3-thiazol-2-yl]methyl]-N-(1,3-benzodioxol-5-ylmethyl)-1-[3-(trifluoromethyl)phenyl]methanamine;N-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethenyl]hydroxylamine;N-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]ethenyl]-2-methylpropan-1-amine;N-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]ethenyl]propan-1-amine
• PubChem CID: 159170485
• Molecular Formula: C113H116F9N13O11S4
• Molecular Weight: 2131.50 g/mol
• Exact Mass: 2129.77
• IUPAC Name: N-[[4-[1-(4-benzhydrylpiperazin-1-yl)ethenyl]-1,3-thiazol-2-yl]methyl]-N-(1,3-benzodioxol-5-ylmethyl)-1-[3-(trifluoromethyl)phenyl]methanamine;N-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethenyl]hydroxylamine;N-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]ethenyl]-2-methylpropan-1-amine;N-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]ethenyl]propan-1-amine
• SMILES: C=C(NCC(C)C)c1csc(CN(Cc2cccc(C(F)(F)F)c2)Cc2ccc3c(c2)OCO3)n1.C=C(NCCC)c1csc(CN(Cc2cccc(C(F)(F)F)c2)Cc2ccc3c(c2)OCO3)n1.C=C(NO)c1csc(CN(Cc2ccc3c(c2)OCO3)Cc2ccc(OC)cc2OC)n1.C=C(c1csc(CN(Cc2cccc(C(F)(F)F)c2)Cc2ccc3c(c2)OCO3)n1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
• InChI: InChI=1S/C39H37F3N4O2S.C26H28F3N3O2S.C25H26F3N3O2S.C23H25N3O5S/c1-28(45-17-19-46(20-18-45)38(31-10-4-2-5-11-31)32-12-6-3-7-13-32)34-26-49-37(43-34)25-44(23-29-9-8-14-33(21-29)39(40,41)42)24-30-15-16-35-36(22-30)48-27-47-35;1-17(2)11-30-18(3)22-15-35-25(31-22)14-32(12-19-5-4-6-21(9-19)26(27,28)29)13-20-7-8-23-24(10-20)34-16-33-23;1-3-9-29-17(2)21-15-34-24(30-21)14-31(12-18-5-4-6-20(10-18)25(26,27)28)13-19-7-8-22-23(11-19)33-16-32-22;1-15(25-27)19-13-32-23(24-19)12-26(10-16-4-7-20-22(8-16)31-14-30-20)11-17-5-6-18(28-2)9-21(17)29-3/h2-16,21-22,26,38H,1,17-20,23-25,27H2;4-10,15,17,30H,3,11-14,16H2,1-2H3;4-8,10-11,15,29H,2-3,9,12-14,16H2,1H3;4-9,13,25,27H,1,10-12,14H2,2-3H3
• InChIKey: KLPWWDVNKLHKJG-UHFFFAOYSA-N
• XLogP: 24.88
• TPSA: 219.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 41
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2131.50
LogP ≤ 5	24.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[1-(4-benzhydrylpiperazin-1-yl)ethenyl]-1,3-thiazol-2-yl]methyl]-N-(1,3-benzodioxol-5-ylmethyl)-1-[3-(trifluoromethyl)phenyl]methanamine;N-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethenyl]hydroxylamine;N-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]ethenyl]-2-methylpropan-1-amine;N-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]ethenyl]propan-1-amine?

The IUPAC name of N-[[4-[1-(4-benzhydrylpiperazin-1-yl)ethenyl]-1,3-thiazol-2-yl]methyl]-N-(1,3-benzodioxol-5-ylmethyl)-1-[3-(trifluoromethyl)phenyl]methanamine;N-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethenyl]hydroxylamine;N-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]ethenyl]-2-methylpropan-1-amine;N-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]ethenyl]propan-1-amine (CID 159170485) is N-[[4-[1-(4-benzhydrylpiperazin-1-yl)ethenyl]-1,3-thiazol-2-yl]methyl]-N-(1,3-benzodioxol-5-ylmethyl)-1-[3-(trifluoromethyl)phenyl]methanamine;N-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethenyl]hydroxylamine;N-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]ethenyl]-2-methylpropan-1-amine;N-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]ethenyl]propan-1-amine.

What is the SMILES notation for N-[[4-[1-(4-benzhydrylpiperazin-1-yl)ethenyl]-1,3-thiazol-2-yl]methyl]-N-(1,3-benzodioxol-5-ylmethyl)-1-[3-(trifluoromethyl)phenyl]methanamine;N-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethenyl]hydroxylamine;N-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]ethenyl]-2-methylpropan-1-amine;N-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]ethenyl]propan-1-amine?

The canonical SMILES for N-[[4-[1-(4-benzhydrylpiperazin-1-yl)ethenyl]-1,3-thiazol-2-yl]methyl]-N-(1,3-benzodioxol-5-ylmethyl)-1-[3-(trifluoromethyl)phenyl]methanamine;N-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethenyl]hydroxylamine;N-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]ethenyl]-2-methylpropan-1-amine;N-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]ethenyl]propan-1-amine is C=C(NCC(C)C)c1csc(CN(Cc2cccc(C(F)(F)F)c2)Cc2ccc3c(c2)OCO3)n1.C=C(NCCC)c1csc(CN(Cc2cccc(C(F)(F)F)c2)Cc2ccc3c(c2)OCO3)n1.C=C(NO)c1csc(CN(Cc2ccc3c(c2)OCO3)Cc2ccc(OC)cc2OC)n1.C=C(c1csc(CN(Cc2cccc(C(F)(F)F)c2)Cc2ccc3c(c2)OCO3)n1)N1CCN(C(c2ccccc2)c2ccccc2)CC1.

What is the InChIKey of N-[[4-[1-(4-benzhydrylpiperazin-1-yl)ethenyl]-1,3-thiazol-2-yl]methyl]-N-(1,3-benzodioxol-5-ylmethyl)-1-[3-(trifluoromethyl)phenyl]methanamine;N-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethenyl]hydroxylamine;N-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]ethenyl]-2-methylpropan-1-amine;N-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]ethenyl]propan-1-amine?

The InChIKey is KLPWWDVNKLHKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37F3N4O2S.C26H28F3N3O2S.C25H26F3N3O2S.C23H25N3O5S/c1-28(45-17-19-46(20-18-45)38(31-10-4-2-5-11-31)32-12-6-3-7-13-32)34-26-49-37(43-34)25-44(23-29-9-8-14-33(21-29)39(40,41)42)24-30-15-16-35-36(22-30)48-27-47-35;1-17(2)11-30-18(3)22-15-35-25(31-22)14-32(12-19-5-4-6-21(9-19)26(27,28)29)13-20-7-8-23-24(10-20)34-16-33-23;1-3-9-29-17(2)21-15-34-24(30-21)14-31(12-18-5-4-6-20(10-18)25(26,27)28)13-19-7-8-22-23(11-19)33-16-32-22;1-15(25-27)19-13-32-23(24-19)12-26(10-16-4-7-20-22(8-16)31-14-30-20)11-17-5-6-18(28-2)9-21(17)29-3/h2-16,21-22,26,38H,1,17-20,23-25,27H2;4-10,15,17,30H,3,11-14,16H2,1-2H3;4-8,10-11,15,29H,2-3,9,12-14,16H2,1H3;4-9,13,25,27H,1,10-12,14H2,2-3H3.

What are the key properties of N-[[4-[1-(4-benzhydrylpiperazin-1-yl)ethenyl]-1,3-thiazol-2-yl]methyl]-N-(1,3-benzodioxol-5-ylmethyl)-1-[3-(trifluoromethyl)phenyl]methanamine;N-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethenyl]hydroxylamine;N-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]ethenyl]-2-methylpropan-1-amine;N-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]ethenyl]propan-1-amine?

N-[[4-[1-(4-benzhydrylpiperazin-1-yl)ethenyl]-1,3-thiazol-2-yl]methyl]-N-(1,3-benzodioxol-5-ylmethyl)-1-[3-(trifluoromethyl)phenyl]methanamine;N-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethenyl]hydroxylamine;N-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]ethenyl]-2-methylpropan-1-amine;N-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]ethenyl]propan-1-amine has a molecular weight of 2131.50 g/mol, XLogP of 24.88, 41 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[1-(4-benzhydrylpiperazin-1-yl)ethenyl]-1,3-thiazol-2-yl]methyl]-N-(1,3-benzodioxol-5-ylmethyl)-1-[3-(trifluoromethyl)phenyl]methanamine;N-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethenyl]hydroxylamine;N-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]ethenyl]-2-methylpropan-1-amine;N-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-4-yl]ethenyl]propan-1-amine is sourced from PubChem (CID 159170485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).