2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

C21H20N2O4S — CID 42777947

IUPAC2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1ccc(CN(Cc2ccc3c(c2)OCO3)Cc2nc(C(=O)O)cs2)cc1
InChIInChI=1S/C21H20N2O4S/c1-14-2-4-15(5-3-14)9-23(11-20-22-17(12-28-20)21(24)25)10-16-6-7-18-19(8-16)27-13-26-18/h2-8,12H,9-11,13H2,1H3,(H,24,25)
InChIKeyYXROCROUDUQZAZ-UHFFFAOYSA-N
MW396.47 g/mol
LogP4.08
Rot. Bonds7

About 2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 42777947) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is 2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID42777947
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1ccc(CN(Cc2ccc3c(c2)OCO3)Cc2nc(C(=O)O)cs2)cc1
InChIInChI=1S/C21H20N2O4S/c1-14-2-4-15(5-3-14)9-23(11-20-22-17(12-28-20)21(24)25)10-16-6-7-18-19(8-16)27-13-26-18/h2-8,12H,9-11,13H2,1H3,(H,24,25)
InChIKeyYXROCROUDUQZAZ-UHFFFAOYSA-N
XLogP4.08
TPSA71.89 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 ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-N-(2-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 91634857
[2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 46124830
[2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 42779165
N-(1,3-benzodioxol-5-ylmethyl)-2-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 42779209
1-[4-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-tert-butylphenyl)methyl]amino]methyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone
CID 1032148
1-[2-[[1,3-benzodioxol-5-ylmethyl-[(4-tert-butylphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-5-methylhexan-1-one
CID 159701284
[2-[[1,3-benzodioxol-5-ylmethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 42779177
2-[[1,3-benzodioxol-5-ylmethyl-[(4-tert-butylphenyl)methyl]amino]methyl]-N-(3-piperidin-1-ylpropyl)-1,3-thiazole-4-carboxamide
CID 118067559
2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-benzyl-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 42665329
[2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone
CID 42779183
2-[[1,3-benzodioxol-5-ylmethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-N-cyclohexyl-1,3-thiazole-4-carboxamide
CID 42665314
2-[[1,3-benzodioxol-5-ylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide
CID 4082627

Frequently Asked Questions

What is the IUPAC name of 2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 42777947) is 2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is Cc1ccc(CN(Cc2ccc3c(c2)OCO3)Cc2nc(C(=O)O)cs2)cc1.
What is the InChIKey of 2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is YXROCROUDUQZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-14-2-4-15(5-3-14)9-23(11-20-22-17(12-28-20)21(24)25)10-16-6-7-18-19(8-16)27-13-26-18/h2-8,12H,9-11,13H2,1H3,(H,24,25).
What are the key properties of 2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 396.47 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 42777947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).