N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-N-[[4-(1-piperidin-1-ylethenyl)-1,3-thiazol-2-yl]methyl]methanamine;2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-hexyl-1,3-thiazole-4-carboxamide;[2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone;2-[[1,3-benzodioxol-5-ylmethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide

C111H125ClN12O15S4 — CID 161264335

About N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-N-[[4-(1-piperidin-1-ylethenyl)-1,3-thiazol-2-yl]methyl]methanamine;2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-hexyl-1,3-thiazole-4-carboxamide;[2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone;2-[[1,3-benzodioxol-5-ylmethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-N-[[4-(1-piperidin-1-ylethenyl)-1,3-thiazol-2-yl]methyl]methanamine;2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-hexyl-1,3-thiazole-4-carboxamide;[2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone;2-[[1,3-benzodioxol-5-ylmethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide (PubChem CID 161264335) has the molecular formula C111H125ClN12O15S4 and a molecular weight of 2031.01 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-N-[[4-(1-piperidin-1-ylethenyl)-1,3-thiazol-2-yl]methyl]methanamine;2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-hexyl-1,3-thiazole-4-carboxamide;[2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone;2-[[1,3-benzodioxol-5-ylmethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-N-[[4-(1-piperidin-1-ylethenyl)-1,3-thiazol-2-yl]methyl]methanamine;2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-hexyl-1,3-thiazole-4-carboxamide;[2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone;2-[[1,3-benzodioxol-5-ylmethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 161264335
• Molecular Formula: C111H125ClN12O15S4
• Molecular Weight: 2031.01 g/mol
• Exact Mass: 2028.80
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-N-[[4-(1-piperidin-1-ylethenyl)-1,3-thiazol-2-yl]methyl]methanamine;2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-hexyl-1,3-thiazole-4-carboxamide;[2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone;2-[[1,3-benzodioxol-5-ylmethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide
• SMILES: C=C(c1csc(CN(Cc2ccc(Cl)cc2)Cc2ccc3c(c2)OCO3)n1)N1CCCCC1.CCCCCCNC(=O)c1csc(CN(Cc2ccc3c(c2)OCO3)Cc2ccc(OC)cc2OC)n1.COCCNC(=O)c1csc(CN(Cc2ccc(OCc3ccccc3)cc2)Cc2ccc3c(c2)OCO3)n1.Cc1ccc(CN(Cc2ccc3c(c2)OCO3)Cc2nc(C(=O)N3CCC(C)CC3)cs2)cc1
• InChI: InChI=1S/C30H31N3O5S.C28H35N3O5S.C27H31N3O3S.C26H28ClN3O2S/c1-35-14-13-31-30(34)26-20-39-29(32-26)18-33(17-24-9-12-27-28(15-24)38-21-37-27)16-22-7-10-25(11-8-22)36-19-23-5-3-2-4-6-23;1-4-5-6-7-12-29-28(32)23-18-37-27(30-23)17-31(15-20-8-11-24-26(13-20)36-19-35-24)16-21-9-10-22(33-2)14-25(21)34-3;1-19-3-5-21(6-4-19)14-29(15-22-7-8-24-25(13-22)33-18-32-24)16-26-28-23(17-34-26)27(31)30-11-9-20(2)10-12-30;1-19(30-11-3-2-4-12-30)23-17-33-26(28-23)16-29(14-20-5-8-22(27)9-6-20)15-21-7-10-24-25(13-21)32-18-31-24/h2-12,15,20H,13-14,16-19,21H2,1H3,(H,31,34);8-11,13-14,18H,4-7,12,15-17,19H2,1-3H3,(H,29,32);3-8,13,17,20H,9-12,14-16,18H2,1-2H3;5-10,13,17H,1-4,11-12,14-16,18H2
• InChIKey: VCYYXURHNJOJBJ-UHFFFAOYSA-N
• XLogP: 21.87
• TPSA: 257.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 28
• Rotatable Bonds: 42
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2031.01
LogP ≤ 5	21.87
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-(4-chlorophenyl)-N-[[4-(1-piperidin-1-ylethenyl)-1,3-thiazol-2-yl]methyl]methanamine;2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-hexyl-1,3-thiazole-4-carboxamide;[2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone;2-[[1,3-benzodioxol-5-ylmethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-N-[[4-(1-piperidin-1-ylethenyl)-1,3-thiazol-2-yl]methyl]methanamine;2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-hexyl-1,3-thiazole-4-carboxamide;[2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone;2-[[1,3-benzodioxol-5-ylmethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide (CID 161264335) is N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-N-[[4-(1-piperidin-1-ylethenyl)-1,3-thiazol-2-yl]methyl]methanamine;2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-hexyl-1,3-thiazole-4-carboxamide;[2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone;2-[[1,3-benzodioxol-5-ylmethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-N-[[4-(1-piperidin-1-ylethenyl)-1,3-thiazol-2-yl]methyl]methanamine;2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-hexyl-1,3-thiazole-4-carboxamide;[2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone;2-[[1,3-benzodioxol-5-ylmethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-N-[[4-(1-piperidin-1-ylethenyl)-1,3-thiazol-2-yl]methyl]methanamine;2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-hexyl-1,3-thiazole-4-carboxamide;[2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone;2-[[1,3-benzodioxol-5-ylmethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide is C=C(c1csc(CN(Cc2ccc(Cl)cc2)Cc2ccc3c(c2)OCO3)n1)N1CCCCC1.CCCCCCNC(=O)c1csc(CN(Cc2ccc3c(c2)OCO3)Cc2ccc(OC)cc2OC)n1.COCCNC(=O)c1csc(CN(Cc2ccc(OCc3ccccc3)cc2)Cc2ccc3c(c2)OCO3)n1.Cc1ccc(CN(Cc2ccc3c(c2)OCO3)Cc2nc(C(=O)N3CCC(C)CC3)cs2)cc1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-N-[[4-(1-piperidin-1-ylethenyl)-1,3-thiazol-2-yl]methyl]methanamine;2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-hexyl-1,3-thiazole-4-carboxamide;[2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone;2-[[1,3-benzodioxol-5-ylmethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide?

The InChIKey is VCYYXURHNJOJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O5S.C28H35N3O5S.C27H31N3O3S.C26H28ClN3O2S/c1-35-14-13-31-30(34)26-20-39-29(32-26)18-33(17-24-9-12-27-28(15-24)38-21-37-27)16-22-7-10-25(11-8-22)36-19-23-5-3-2-4-6-23;1-4-5-6-7-12-29-28(32)23-18-37-27(30-23)17-31(15-20-8-11-24-26(13-20)36-19-35-24)16-21-9-10-22(33-2)14-25(21)34-3;1-19-3-5-21(6-4-19)14-29(15-22-7-8-24-25(13-22)33-18-32-24)16-26-28-23(17-34-26)27(31)30-11-9-20(2)10-12-30;1-19(30-11-3-2-4-12-30)23-17-33-26(28-23)16-29(14-20-5-8-22(27)9-6-20)15-21-7-10-24-25(13-21)32-18-31-24/h2-12,15,20H,13-14,16-19,21H2,1H3,(H,31,34);8-11,13-14,18H,4-7,12,15-17,19H2,1-3H3,(H,29,32);3-8,13,17,20H,9-12,14-16,18H2,1-2H3;5-10,13,17H,1-4,11-12,14-16,18H2.

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-N-[[4-(1-piperidin-1-ylethenyl)-1,3-thiazol-2-yl]methyl]methanamine;2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-hexyl-1,3-thiazole-4-carboxamide;[2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone;2-[[1,3-benzodioxol-5-ylmethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide?

N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-N-[[4-(1-piperidin-1-ylethenyl)-1,3-thiazol-2-yl]methyl]methanamine;2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-hexyl-1,3-thiazole-4-carboxamide;[2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone;2-[[1,3-benzodioxol-5-ylmethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 2031.01 g/mol, XLogP of 21.87, 42 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-(4-chlorophenyl)-N-[[4-(1-piperidin-1-ylethenyl)-1,3-thiazol-2-yl]methyl]methanamine;2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-hexyl-1,3-thiazole-4-carboxamide;[2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone;2-[[1,3-benzodioxol-5-ylmethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 161264335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).