1-(1,3-benzodioxol-5-yl)-N-[[4-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethenyl]-1,3-thiazol-2-yl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]methanamine;1-[4-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethenyl]piperazin-1-yl]ethanone;[2-[[1,3-benzodioxol-5-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C94H101N11O15S3 — CID 158472934

About 1-(1,3-benzodioxol-5-yl)-N-[[4-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethenyl]-1,3-thiazol-2-yl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]methanamine;1-[4-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethenyl]piperazin-1-yl]ethanone;[2-[[1,3-benzodioxol-5-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

1-(1,3-benzodioxol-5-yl)-N-[[4-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethenyl]-1,3-thiazol-2-yl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]methanamine;1-[4-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethenyl]piperazin-1-yl]ethanone;[2-[[1,3-benzodioxol-5-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 158472934) has the molecular formula C94H101N11O15S3 and a molecular weight of 1721.10 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[[4-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethenyl]-1,3-thiazol-2-yl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]methanamine;1-[4-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethenyl]piperazin-1-yl]ethanone;[2-[[1,3-benzodioxol-5-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-N-[[4-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethenyl]-1,3-thiazol-2-yl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]methanamine;1-[4-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethenyl]piperazin-1-yl]ethanone;[2-[[1,3-benzodioxol-5-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
• PubChem CID: 158472934
• Molecular Formula: C94H101N11O15S3
• Molecular Weight: 1721.10 g/mol
• Exact Mass: 1719.66
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-N-[[4-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethenyl]-1,3-thiazol-2-yl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]methanamine;1-[4-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethenyl]piperazin-1-yl]ethanone;[2-[[1,3-benzodioxol-5-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
• SMILES: C=C(c1csc(CN(Cc2ccc3c(c2)OCO3)Cc2ccc(OC)cc2OC)n1)N1CCN(C(C)=O)CC1.C=C(c1csc(CN(Cc2ccc3c(c2)OCO3)Cc2ccc(OC)cc2OC)n1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.COc1ccc(CN(Cc2ccc3c(c2)OCO3)Cc2nc(C(=O)N3CCc4ccccc4C3)cs2)cc1
• InChI: InChI=1S/C35H38N4O6S.C30H29N3O4S.C29H34N4O5S/c1-24(39-12-10-37(11-13-39)17-25-4-8-30-33(14-25)44-22-42-30)29-21-46-35(36-29)20-38(18-26-5-9-31-34(15-26)45-23-43-31)19-27-6-7-28(40-2)16-32(27)41-3;1-35-25-9-6-21(7-10-25)15-32(16-22-8-11-27-28(14-22)37-20-36-27)18-29-31-26(19-38-29)30(34)33-13-12-23-4-2-3-5-24(23)17-33;1-20(32-9-11-33(12-10-32)21(2)34)25-18-39-29(30-25)17-31(15-22-5-8-26-28(13-22)38-19-37-26)16-23-6-7-24(35-3)14-27(23)36-4/h4-9,14-16,21H,1,10-13,17-20,22-23H2,2-3H3;2-11,14,19H,12-13,15-18,20H2,1H3;5-8,13-14,18H,1,9-12,15-17,19H2,2-4H3
• InChIKey: HGONUJBPLBEESN-UHFFFAOYSA-N
• XLogP: 15.12
• TPSA: 218.72 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 30
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1721.10
LogP ≤ 5	15.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[[4-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethenyl]-1,3-thiazol-2-yl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]methanamine;1-[4-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethenyl]piperazin-1-yl]ethanone;[2-[[1,3-benzodioxol-5-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[[4-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethenyl]-1,3-thiazol-2-yl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]methanamine;1-[4-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethenyl]piperazin-1-yl]ethanone;[2-[[1,3-benzodioxol-5-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 158472934) is 1-(1,3-benzodioxol-5-yl)-N-[[4-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethenyl]-1,3-thiazol-2-yl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]methanamine;1-[4-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethenyl]piperazin-1-yl]ethanone;[2-[[1,3-benzodioxol-5-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[[4-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethenyl]-1,3-thiazol-2-yl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]methanamine;1-[4-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethenyl]piperazin-1-yl]ethanone;[2-[[1,3-benzodioxol-5-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[[4-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethenyl]-1,3-thiazol-2-yl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]methanamine;1-[4-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethenyl]piperazin-1-yl]ethanone;[2-[[1,3-benzodioxol-5-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is C=C(c1csc(CN(Cc2ccc3c(c2)OCO3)Cc2ccc(OC)cc2OC)n1)N1CCN(C(C)=O)CC1.C=C(c1csc(CN(Cc2ccc3c(c2)OCO3)Cc2ccc(OC)cc2OC)n1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.COc1ccc(CN(Cc2ccc3c(c2)OCO3)Cc2nc(C(=O)N3CCc4ccccc4C3)cs2)cc1.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[[4-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethenyl]-1,3-thiazol-2-yl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]methanamine;1-[4-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethenyl]piperazin-1-yl]ethanone;[2-[[1,3-benzodioxol-5-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?

The InChIKey is HGONUJBPLBEESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N4O6S.C30H29N3O4S.C29H34N4O5S/c1-24(39-12-10-37(11-13-39)17-25-4-8-30-33(14-25)44-22-42-30)29-21-46-35(36-29)20-38(18-26-5-9-31-34(15-26)45-23-43-31)19-27-6-7-28(40-2)16-32(27)41-3;1-35-25-9-6-21(7-10-25)15-32(16-22-8-11-27-28(14-22)37-20-36-27)18-29-31-26(19-38-29)30(34)33-13-12-23-4-2-3-5-24(23)17-33;1-20(32-9-11-33(12-10-32)21(2)34)25-18-39-29(30-25)17-31(15-22-5-8-26-28(13-22)38-19-37-26)16-23-6-7-24(35-3)14-27(23)36-4/h4-9,14-16,21H,1,10-13,17-20,22-23H2,2-3H3;2-11,14,19H,12-13,15-18,20H2,1H3;5-8,13-14,18H,1,9-12,15-17,19H2,2-4H3.

What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[[4-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethenyl]-1,3-thiazol-2-yl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]methanamine;1-[4-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethenyl]piperazin-1-yl]ethanone;[2-[[1,3-benzodioxol-5-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?

1-(1,3-benzodioxol-5-yl)-N-[[4-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethenyl]-1,3-thiazol-2-yl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]methanamine;1-[4-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethenyl]piperazin-1-yl]ethanone;[2-[[1,3-benzodioxol-5-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 1721.10 g/mol, XLogP of 15.12, 30 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-N-[[4-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethenyl]-1,3-thiazol-2-yl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]methanamine;1-[4-[1-[2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethenyl]piperazin-1-yl]ethanone;[2-[[1,3-benzodioxol-5-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 158472934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).