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

C23H24N2O5S — CID 55414327

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dimethoxyphenyl)-N-ethyl-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)c1sc(-c2ccc(OC)c(OC)c2)nc1C
InChIInChI=1S/C23H24N2O5S/c1-5-25(12-15-6-8-18-20(10-15)30-13-29-18)23(26)21-14(2)24-22(31-21)16-7-9-17(27-3)19(11-16)28-4/h6-11H,5,12-13H2,1-4H3
InChIKeyUBOQINQIJCMYDD-UHFFFAOYSA-N
MW440.52 g/mol
LogP4.53
Rot. Bonds7

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

N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dimethoxyphenyl)-N-ethyl-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 55414327) has the molecular formula C23H24N2O5S and a molecular weight of 440.52 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dimethoxyphenyl)-N-ethyl-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dimethoxyphenyl)-N-ethyl-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID55414327
Molecular FormulaC23H24N2O5S
Molecular Weight440.52 g/mol
Exact Mass440.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dimethoxyphenyl)-N-ethyl-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)c1sc(-c2ccc(OC)c(OC)c2)nc1C
InChIInChI=1S/C23H24N2O5S/c1-5-25(12-15-6-8-18-20(10-15)30-13-29-18)23(26)21-14(2)24-22(31-21)16-7-9-17(27-3)19(11-16)28-4/h6-11H,5,12-13H2,1-4H3
InChIKeyUBOQINQIJCMYDD-UHFFFAOYSA-N
XLogP4.53
TPSA70.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3,4-dimethoxyphenyl)-N-ethyl-N-(2-hydroxyethyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 78855524
N-(1,3-benzodioxol-5-ylmethyl)-2-benzyl-N-ethyl-4-methyl-1,3-thiazole-5-carboxamide
CID 55650103
2-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-propylamino]acetic acid
CID 119205389
2-(3,4-dimethoxyphenyl)-N-ethyl-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide
CID 51229118
N-(1,3-benzodioxol-5-ylmethyl)-N,4-dimethyl-2-thiophen-3-yl-1,3-thiazole-5-carboxamide
CID 27863937
2-(3,4-dimethoxyphenyl)-N-(2,2-dimethylpropyl)-4-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide
CID 56530794
2-(3,4-dimethoxyphenyl)-N,4-dimethyl-N-(2-methylpropyl)-1,3-thiazole-5-carboxamide
CID 134058827
N-(1,3-benzodioxol-5-ylmethyl)-2,4-dimethyl-N-(2-methylpropyl)-1,3-thiazole-5-carboxamide
CID 42793595
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 55907732
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 27160888
2-[4-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-N,N-diethylacetamide
CID 30688944
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 30292079

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dimethoxyphenyl)-N-ethyl-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dimethoxyphenyl)-N-ethyl-4-methyl-1,3-thiazole-5-carboxamide (CID 55414327) is N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dimethoxyphenyl)-N-ethyl-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dimethoxyphenyl)-N-ethyl-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dimethoxyphenyl)-N-ethyl-4-methyl-1,3-thiazole-5-carboxamide is CCN(Cc1ccc2c(c1)OCO2)C(=O)c1sc(-c2ccc(OC)c(OC)c2)nc1C.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dimethoxyphenyl)-N-ethyl-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is UBOQINQIJCMYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5S/c1-5-25(12-15-6-8-18-20(10-15)30-13-29-18)23(26)21-14(2)24-22(31-21)16-7-9-17(27-3)19(11-16)28-4/h6-11H,5,12-13H2,1-4H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dimethoxyphenyl)-N-ethyl-4-methyl-1,3-thiazole-5-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dimethoxyphenyl)-N-ethyl-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 440.52 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dimethoxyphenyl)-N-ethyl-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 55414327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).