2-[[1,3-benzodioxol-5-ylmethyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1,3-thiazole-4-carboxamide

C34H39N3O7S — CID 3680136

IUPAC2-[[1,3-benzodioxol-5-ylmethyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(CCN(Cc2ccc3c(c2)OCO3)Cc2nc(C(=O)N(C)CCc3ccc(OC)c(OC)c3)cs2)cc1OC
InChIInChI=1S/C34H39N3O7S/c1-36(14-12-23-6-9-27(39-2)30(16-23)41-4)34(38)26-21-45-33(35-26)20-37(19-25-8-11-29-32(18-25)44-22-43-29)15-13-24-7-10-28(40-3)31(17-24)42-5/h6-11,16-18,21H,12-15,19-20,22H2,1-5H3
InChIKeyUSZWIPDOSVIXMF-UHFFFAOYSA-N
MW633.77 g/mol
LogP5.47
Rot. Bonds15

About 2-[[1,3-benzodioxol-5-ylmethyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1,3-thiazole-4-carboxamide

2-[[1,3-benzodioxol-5-ylmethyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1,3-thiazole-4-carboxamide (PubChem CID 3680136) has the molecular formula C34H39N3O7S and a molecular weight of 633.77 g/mol. Its IUPAC name is 2-[[1,3-benzodioxol-5-ylmethyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[1,3-benzodioxol-5-ylmethyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1,3-thiazole-4-carboxamide
PubChem CID3680136
Molecular FormulaC34H39N3O7S
Molecular Weight633.77 g/mol
Exact Mass633.25
IUPAC Name2-[[1,3-benzodioxol-5-ylmethyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(CCN(Cc2ccc3c(c2)OCO3)Cc2nc(C(=O)N(C)CCc3ccc(OC)c(OC)c3)cs2)cc1OC
InChIInChI=1S/C34H39N3O7S/c1-36(14-12-23-6-9-27(39-2)30(16-23)41-4)34(38)26-21-45-33(35-26)20-37(19-25-8-11-29-32(18-25)44-22-43-29)15-13-24-7-10-28(40-3)31(17-24)42-5/h6-11,16-18,21H,12-15,19-20,22H2,1-5H3
InChIKeyUSZWIPDOSVIXMF-UHFFFAOYSA-N
XLogP5.47
TPSA91.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.77
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[[1,3-benzodioxol-5-ylmethyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 1032012
2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-[2-(4-ethyl-3-methoxyphenyl)ethyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 118067523
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methylphenyl)methyl]amino]methyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 4191809
2-[[1,3-benzodioxol-5-ylmethyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-N-butyl-1,3-thiazole-4-carboxamide
CID 4077785
[2-[[1,3-benzodioxol-5-ylmethyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 4057387
2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 4095088
5-[[1,3-benzodioxol-5-ylmethyl-[(4-chlorophenyl)methyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylfuran-2-carboxamide
CID 42753179
2-(1,3-benzodioxol-5-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine
CID 2223118
2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide
CID 3666683
N-cyclohexyl-2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 1031891
2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2-fluorophenyl)methyl]amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide
CID 4570692
[2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 4682865

Frequently Asked Questions

What is the IUPAC name of 2-[[1,3-benzodioxol-5-ylmethyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[1,3-benzodioxol-5-ylmethyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1,3-thiazole-4-carboxamide (CID 3680136) is 2-[[1,3-benzodioxol-5-ylmethyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[1,3-benzodioxol-5-ylmethyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[1,3-benzodioxol-5-ylmethyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1,3-thiazole-4-carboxamide is COc1ccc(CCN(Cc2ccc3c(c2)OCO3)Cc2nc(C(=O)N(C)CCc3ccc(OC)c(OC)c3)cs2)cc1OC.
What is the InChIKey of 2-[[1,3-benzodioxol-5-ylmethyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is USZWIPDOSVIXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N3O7S/c1-36(14-12-23-6-9-27(39-2)30(16-23)41-4)34(38)26-21-45-33(35-26)20-37(19-25-8-11-29-32(18-25)44-22-43-29)15-13-24-7-10-28(40-3)31(17-24)42-5/h6-11,16-18,21H,12-15,19-20,22H2,1-5H3.
What are the key properties of 2-[[1,3-benzodioxol-5-ylmethyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1,3-thiazole-4-carboxamide?
2-[[1,3-benzodioxol-5-ylmethyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 633.77 g/mol, XLogP of 5.47, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,3-benzodioxol-5-ylmethyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3680136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).