N-(1,3-benzodioxol-5-ylmethyl)-1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-chlorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethenamine;2-[[1,3-benzodioxol-5-ylmethyl-[(4-ethylphenyl)methyl]amino]methyl]-N-butan-2-yl-1,3-thiazole-4-carboxamide;1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]hexan-1-one;1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-5-methylhexan-1-one

C108H119ClN10O15S4 — CID 160529120

About N-(1,3-benzodioxol-5-ylmethyl)-1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-chlorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethenamine;2-[[1,3-benzodioxol-5-ylmethyl-[(4-ethylphenyl)methyl]amino]methyl]-N-butan-2-yl-1,3-thiazole-4-carboxamide;1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]hexan-1-one;1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-5-methylhexan-1-one

N-(1,3-benzodioxol-5-ylmethyl)-1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-chlorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethenamine;2-[[1,3-benzodioxol-5-ylmethyl-[(4-ethylphenyl)methyl]amino]methyl]-N-butan-2-yl-1,3-thiazole-4-carboxamide;1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]hexan-1-one;1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-5-methylhexan-1-one (PubChem CID 160529120) has the molecular formula C108H119ClN10O15S4 and a molecular weight of 1960.92 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-chlorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethenamine;2-[[1,3-benzodioxol-5-ylmethyl-[(4-ethylphenyl)methyl]amino]methyl]-N-butan-2-yl-1,3-thiazole-4-carboxamide;1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]hexan-1-one;1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-5-methylhexan-1-one.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-chlorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethenamine;2-[[1,3-benzodioxol-5-ylmethyl-[(4-ethylphenyl)methyl]amino]methyl]-N-butan-2-yl-1,3-thiazole-4-carboxamide;1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]hexan-1-one;1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-5-methylhexan-1-one
• PubChem CID: 160529120
• Molecular Formula: C108H119ClN10O15S4
• Molecular Weight: 1960.92 g/mol
• Exact Mass: 1958.74
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-chlorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethenamine;2-[[1,3-benzodioxol-5-ylmethyl-[(4-ethylphenyl)methyl]amino]methyl]-N-butan-2-yl-1,3-thiazole-4-carboxamide;1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]hexan-1-one;1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-5-methylhexan-1-one
• SMILES: C=C(NCc1ccc2c(c1)OCO2)c1csc(CN(Cc2ccc(Cl)cc2)Cc2ccc3c(c2)OCO3)n1.CCCCCC(=O)c1csc(CN(Cc2ccc(OC)cc2)Cc2ccc3c(c2)OCO3)n1.CCc1ccc(CN(Cc2ccc3c(c2)OCO3)Cc2nc(C(=O)NC(C)CC)cs2)cc1.COc1ccc(CN(Cc2ccc3c(c2)OCO3)Cc2nc(C(=O)CCCC(C)C)cs2)cc1
• InChI: InChI=1S/C29H26ClN3O4S.C27H32N2O4S.C26H31N3O3S.C26H30N2O4S/c1-19(31-12-21-4-8-25-27(10-21)36-17-34-25)24-16-38-29(32-24)15-33(13-20-2-6-23(30)7-3-20)14-22-5-9-26-28(11-22)37-18-35-26;1-19(2)5-4-6-24(30)23-17-34-27(28-23)16-29(14-20-7-10-22(31-3)11-8-20)15-21-9-12-25-26(13-21)33-18-32-25;1-4-18(3)27-26(30)22-16-33-25(28-22)15-29(13-20-8-6-19(5-2)7-9-20)14-21-10-11-23-24(12-21)32-17-31-23;1-3-4-5-6-23(29)22-17-33-26(27-22)16-28(14-19-7-10-21(30-2)11-8-19)15-20-9-12-24-25(13-20)32-18-31-24/h2-11,16,31H,1,12-15,17-18H2;7-13,17,19H,4-6,14-16,18H2,1-3H3;6-12,16,18H,4-5,13-15,17H2,1-3H3,(H,27,30);7-13,17H,3-6,14-16,18H2,1-2H3
• InChIKey: QVHLNRJUWUTPGZ-UHFFFAOYSA-N
• XLogP: 23.32
• TPSA: 250.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 28
• Rotatable Bonds: 44
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1960.92
LogP ≤ 5	23.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-chlorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethenamine;2-[[1,3-benzodioxol-5-ylmethyl-[(4-ethylphenyl)methyl]amino]methyl]-N-butan-2-yl-1,3-thiazole-4-carboxamide;1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]hexan-1-one;1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-5-methylhexan-1-one?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-chlorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethenamine;2-[[1,3-benzodioxol-5-ylmethyl-[(4-ethylphenyl)methyl]amino]methyl]-N-butan-2-yl-1,3-thiazole-4-carboxamide;1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]hexan-1-one;1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-5-methylhexan-1-one (CID 160529120) is N-(1,3-benzodioxol-5-ylmethyl)-1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-chlorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethenamine;2-[[1,3-benzodioxol-5-ylmethyl-[(4-ethylphenyl)methyl]amino]methyl]-N-butan-2-yl-1,3-thiazole-4-carboxamide;1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]hexan-1-one;1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-5-methylhexan-1-one.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-chlorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethenamine;2-[[1,3-benzodioxol-5-ylmethyl-[(4-ethylphenyl)methyl]amino]methyl]-N-butan-2-yl-1,3-thiazole-4-carboxamide;1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]hexan-1-one;1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-5-methylhexan-1-one?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-chlorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethenamine;2-[[1,3-benzodioxol-5-ylmethyl-[(4-ethylphenyl)methyl]amino]methyl]-N-butan-2-yl-1,3-thiazole-4-carboxamide;1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]hexan-1-one;1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-5-methylhexan-1-one is C=C(NCc1ccc2c(c1)OCO2)c1csc(CN(Cc2ccc(Cl)cc2)Cc2ccc3c(c2)OCO3)n1.CCCCCC(=O)c1csc(CN(Cc2ccc(OC)cc2)Cc2ccc3c(c2)OCO3)n1.CCc1ccc(CN(Cc2ccc3c(c2)OCO3)Cc2nc(C(=O)NC(C)CC)cs2)cc1.COc1ccc(CN(Cc2ccc3c(c2)OCO3)Cc2nc(C(=O)CCCC(C)C)cs2)cc1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-chlorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethenamine;2-[[1,3-benzodioxol-5-ylmethyl-[(4-ethylphenyl)methyl]amino]methyl]-N-butan-2-yl-1,3-thiazole-4-carboxamide;1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]hexan-1-one;1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-5-methylhexan-1-one?

The InChIKey is QVHLNRJUWUTPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN3O4S.C27H32N2O4S.C26H31N3O3S.C26H30N2O4S/c1-19(31-12-21-4-8-25-27(10-21)36-17-34-25)24-16-38-29(32-24)15-33(13-20-2-6-23(30)7-3-20)14-22-5-9-26-28(11-22)37-18-35-26;1-19(2)5-4-6-24(30)23-17-34-27(28-23)16-29(14-20-7-10-22(31-3)11-8-20)15-21-9-12-25-26(13-21)33-18-32-25;1-4-18(3)27-26(30)22-16-33-25(28-22)15-29(13-20-8-6-19(5-2)7-9-20)14-21-10-11-23-24(12-21)32-17-31-23;1-3-4-5-6-23(29)22-17-33-26(27-22)16-28(14-19-7-10-21(30-2)11-8-19)15-20-9-12-24-25(13-20)32-18-31-24/h2-11,16,31H,1,12-15,17-18H2;7-13,17,19H,4-6,14-16,18H2,1-3H3;6-12,16,18H,4-5,13-15,17H2,1-3H3,(H,27,30);7-13,17H,3-6,14-16,18H2,1-2H3.

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-chlorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethenamine;2-[[1,3-benzodioxol-5-ylmethyl-[(4-ethylphenyl)methyl]amino]methyl]-N-butan-2-yl-1,3-thiazole-4-carboxamide;1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]hexan-1-one;1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-5-methylhexan-1-one?

N-(1,3-benzodioxol-5-ylmethyl)-1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-chlorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethenamine;2-[[1,3-benzodioxol-5-ylmethyl-[(4-ethylphenyl)methyl]amino]methyl]-N-butan-2-yl-1,3-thiazole-4-carboxamide;1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]hexan-1-one;1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-5-methylhexan-1-one has a molecular weight of 1960.92 g/mol, XLogP of 23.32, 44 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-chlorophenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethenamine;2-[[1,3-benzodioxol-5-ylmethyl-[(4-ethylphenyl)methyl]amino]methyl]-N-butan-2-yl-1,3-thiazole-4-carboxamide;1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]hexan-1-one;1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-5-methylhexan-1-one is sourced from PubChem (CID 160529120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).