2-[2-methyl-N-[[4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]methyl]anilino]acetic acid

C21H21N3O3S — CID 145488906

IUPAC2-[2-methyl-N-[[4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]methyl]anilino]acetic acid
SMILESCc1csc(NC(=O)c2ccc(CN(CC(=O)O)c3ccccc3C)cc2)n1
InChIInChI=1S/C21H21N3O3S/c1-14-5-3-4-6-18(14)24(12-19(25)26)11-16-7-9-17(10-8-16)20(27)23-21-22-15(2)13-28-21/h3-10,13H,11-12H2,1-2H3,(H,25,26)(H,22,23,27)
InChIKeyGVCIXODESOYZMZ-UHFFFAOYSA-N
MW395.48 g/mol
LogP4.10
Rot. Bonds7

About 2-[2-methyl-N-[[4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]methyl]anilino]acetic acid

2-[2-methyl-N-[[4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]methyl]anilino]acetic acid (PubChem CID 145488906) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 2-[2-methyl-N-[[4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]methyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-N-[[4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]methyl]anilino]acetic acid
PubChem CID145488906
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name2-[2-methyl-N-[[4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]methyl]anilino]acetic acid
SMILESCc1csc(NC(=O)c2ccc(CN(CC(=O)O)c3ccccc3C)cc2)n1
InChIInChI=1S/C21H21N3O3S/c1-14-5-3-4-6-18(14)24(12-19(25)26)11-16-7-9-17(10-8-16)20(27)23-21-22-15(2)13-28-21/h3-10,13H,11-12H2,1-2H3,(H,25,26)(H,22,23,27)
InChIKeyGVCIXODESOYZMZ-UHFFFAOYSA-N
XLogP4.10
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-methyl-N-[[4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]methyl]anilino]acetic acid with MolForge

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Related Compounds

4-[(1,3-dioxoisoindol-2-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 17361609
4-bromo-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 683754
4-N-(4-methyl-1,3-thiazol-2-yl)benzene-1,4-dicarboxamide
CID 47106736
4-iodo-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 885062
2-(dimethylamino)-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 110463533
4-(methylamino)-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 62173171
1-(N-benzyl-2-methylanilino)propan-2-one
CID 21318921
4-[benzyl(methyl)sulfamoyl]-N-[4-[2-[[4-[benzyl(methyl)sulfamoyl]benzoyl]amino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]benzamide
CID 4644127
2-[(2-methylphenyl)methylamino]-N-(4-methyl-1,3-thiazol-2-yl)pyrimidine-5-carboxamide
CID 145489207
6-[(2-methylanilino)methyl]-N-(4-methyl-1,3-thiazol-2-yl)pyridine-3-carboxamide
CID 145489177
3-methoxy-N-(4-methyl-1,3-thiazol-2-yl)-4-phenylmethoxybenzamide
CID 2463682
N-(4-methyl-1,3-thiazol-2-yl)-2-[(2-phenylacetyl)amino]-1,3-thiazole-4-carboxamide
CID 84560120

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-N-[[4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]methyl]anilino]acetic acid?
The IUPAC name of 2-[2-methyl-N-[[4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]methyl]anilino]acetic acid (CID 145488906) is 2-[2-methyl-N-[[4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]methyl]anilino]acetic acid.
What is the SMILES notation for 2-[2-methyl-N-[[4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]methyl]anilino]acetic acid?
The canonical SMILES for 2-[2-methyl-N-[[4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]methyl]anilino]acetic acid is Cc1csc(NC(=O)c2ccc(CN(CC(=O)O)c3ccccc3C)cc2)n1.
What is the InChIKey of 2-[2-methyl-N-[[4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]methyl]anilino]acetic acid?
The InChIKey is GVCIXODESOYZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-14-5-3-4-6-18(14)24(12-19(25)26)11-16-7-9-17(10-8-16)20(27)23-21-22-15(2)13-28-21/h3-10,13H,11-12H2,1-2H3,(H,25,26)(H,22,23,27).
What are the key properties of 2-[2-methyl-N-[[4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]methyl]anilino]acetic acid?
2-[2-methyl-N-[[4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]methyl]anilino]acetic acid has a molecular weight of 395.48 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-N-[[4-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]methyl]anilino]acetic acid is sourced from PubChem (CID 145488906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).