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

C22H22N2O4S — CID 46266171

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(2,5-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide
SMILESCc1ccc(C)c(OCc2nc(CC(=O)NCc3ccc4c(c3)OCO4)cs2)c1
InChIInChI=1S/C22H22N2O4S/c1-14-3-4-15(2)19(7-14)26-11-22-24-17(12-29-22)9-21(25)23-10-16-5-6-18-20(8-16)28-13-27-18/h3-8,12H,9-11,13H2,1-2H3,(H,23,25)
InChIKeyGRFPOMBAQZNVNT-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.93
Rot. Bonds7

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(2,5-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide (PubChem CID 46266171) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(2,5-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(2,5-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide
PubChem CID46266171
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(2,5-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide
SMILESCc1ccc(C)c(OCc2nc(CC(=O)NCc3ccc4c(c3)OCO4)cs2)c1
InChIInChI=1S/C22H22N2O4S/c1-14-3-4-15(2)19(7-14)26-11-22-24-17(12-29-22)9-21(25)23-10-16-5-6-18-20(8-16)28-13-27-18/h3-8,12H,9-11,13H2,1-2H3,(H,23,25)
InChIKeyGRFPOMBAQZNVNT-UHFFFAOYSA-N
XLogP3.93
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 9124350
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 17442017
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 46003447
N-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 18568111
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetamide
CID 36675806
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N'-[2-(2,5-dimethylphenoxy)acetyl]acetohydrazide
CID 35819751
N-(1,3-benzodioxol-5-ylmethyl)-N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-4-methylbenzamide
CID 46006504
N-(1,3-benzodioxol-5-ylmethyl)-2-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 110410345
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,3,5-trimethylphenoxy)acetamide
CID 30715668
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethylphenoxy)butanamide
CID 43904877
[2-[(2,5-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methanethiol
CID 82133754
N-(1,3-benzodioxol-5-ylmethyl)-5-[(2-methylphenoxy)methyl]furan-2-carboxamide
CID 35326826

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(2,5-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(2,5-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide (CID 46266171) is N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(2,5-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(2,5-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(2,5-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide is Cc1ccc(C)c(OCc2nc(CC(=O)NCc3ccc4c(c3)OCO4)cs2)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(2,5-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide?
The InChIKey is GRFPOMBAQZNVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-14-3-4-15(2)19(7-14)26-11-22-24-17(12-29-22)9-21(25)23-10-16-5-6-18-20(8-16)28-13-27-18/h3-8,12H,9-11,13H2,1-2H3,(H,23,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(2,5-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(2,5-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide has a molecular weight of 410.50 g/mol, XLogP of 3.93, 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-[(2,5-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 46266171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).