N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide

C21H20N2O4S — CID 17442017

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide
SMILESCCOc1ccccc1-c1nc(CC(=O)NCc2ccc3c(c2)OCO3)cs1
InChIInChI=1S/C21H20N2O4S/c1-2-25-17-6-4-3-5-16(17)21-23-15(12-28-21)10-20(24)22-11-14-7-8-18-19(9-14)27-13-26-18/h3-9,12H,2,10-11,13H2,1H3,(H,22,24)
InChIKeyCQNLLWCORZOURO-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.80
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide (PubChem CID 17442017) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide
PubChem CID17442017
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide
SMILESCCOc1ccccc1-c1nc(CC(=O)NCc2ccc3c(c2)OCO3)cs1
InChIInChI=1S/C21H20N2O4S/c1-2-25-17-6-4-3-5-16(17)21-23-15(12-28-21)10-20(24)22-11-14-7-8-18-19(9-14)27-13-26-18/h3-9,12H,2,10-11,13H2,1H3,(H,22,24)
InChIKeyCQNLLWCORZOURO-UHFFFAOYSA-N
XLogP3.80
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetamide
CID 36675806
2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]-N-[(4-fluoro-3-methylphenyl)methyl]acetamide
CID 18138820
methyl 4-[[[2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoate
CID 55485977
2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]-N-[(4-nitrophenyl)methyl]acetamide
CID 55900515
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 9124350
N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-2-ethoxybenzamide
CID 9314669
2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 16591047
2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]-N-(4-ethylphenyl)acetamide
CID 16591401
N-[2-(tert-butylamino)-2-oxoethyl]-2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 18137419
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(3-chlorophenyl)methoxy]phenyl]-1,3-thiazole-4-carboxamide
CID 42866355
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(2,5-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide
CID 46266171
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-ethoxyphenyl)-1,3-thiazole-4-carboxamide
CID 46066488

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide (CID 17442017) is N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide is CCOc1ccccc1-c1nc(CC(=O)NCc2ccc3c(c2)OCO3)cs1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide?
The InChIKey is CQNLLWCORZOURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-2-25-17-6-4-3-5-16(17)21-23-15(12-28-21)10-20(24)22-11-14-7-8-18-19(9-14)27-13-26-18/h3-9,12H,2,10-11,13H2,1H3,(H,22,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide has a molecular weight of 396.47 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 17442017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).