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

C20H19N3O5S — CID 70348286

IUPAC2-[[(3,5-dimethoxybenzoyl)-(pyridin-4-ylmethyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCOc1cc(OC)cc(C(=O)N(Cc2ccncc2)Cc2nc(C(=O)O)cs2)c1
InChIInChI=1S/C20H19N3O5S/c1-27-15-7-14(8-16(9-15)28-2)19(24)23(10-13-3-5-21-6-4-13)11-18-22-17(12-29-18)20(25)26/h3-9,12H,10-11H2,1-2H3,(H,25,26)
InChIKeyALRKLAYZHAHJHH-UHFFFAOYSA-N
MW413.46 g/mol
LogP3.10
Rot. Bonds8

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

2-[[(3,5-dimethoxybenzoyl)-(pyridin-4-ylmethyl)amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 70348286) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is 2-[[(3,5-dimethoxybenzoyl)-(pyridin-4-ylmethyl)amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(3,5-dimethoxybenzoyl)-(pyridin-4-ylmethyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID70348286
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC Name2-[[(3,5-dimethoxybenzoyl)-(pyridin-4-ylmethyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCOc1cc(OC)cc(C(=O)N(Cc2ccncc2)Cc2nc(C(=O)O)cs2)c1
InChIInChI=1S/C20H19N3O5S/c1-27-15-7-14(8-16(9-15)28-2)19(24)23(10-13-3-5-21-6-4-13)11-18-22-17(12-29-18)20(25)26/h3-9,12H,10-11H2,1-2H3,(H,25,26)
InChIKeyALRKLAYZHAHJHH-UHFFFAOYSA-N
XLogP3.10
TPSA101.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[methyl(2-pyridin-4-ylethyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 39160003
2-[2-(4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxylic acid
CID 82303210
2-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66375396
N-(3-aminopropyl)-N-benzyl-3,5-dimethoxybenzamide;hydrochloride
CID 120649276
2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
CID 42779229
3,5-dimethoxy-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]benzamide
CID 110318175
3,5-diethoxy-N-(3-phenylpropyl)-N-[[4-(2-sulfamoylacetyl)-1,3-thiazol-2-yl]methyl]benzamide
CID 162167645
1-[2-[[(4-phenylmethoxyphenyl)methyl-(pyridin-4-ylmethyl)amino]methyl]-1,3-thiazol-4-yl]ethanone
CID 118067488
2-[methyl(2-pyridin-4-ylethyl)amino]-1,3-thiazole-4-carboxylic acid
CID 80568996
N-(2-methoxyethyl)-N-(pyridin-4-ylmethyl)thiophene-3-carboxamide
CID 52906834
2-[[(4-methoxythiophene-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 81126813
3-methoxy-N-(3-morpholin-4-ylpropyl)-N-(pyridin-4-ylmethyl)benzamide
CID 42701708

Frequently Asked Questions

What is the IUPAC name of 2-[[(3,5-dimethoxybenzoyl)-(pyridin-4-ylmethyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[(3,5-dimethoxybenzoyl)-(pyridin-4-ylmethyl)amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 70348286) is 2-[[(3,5-dimethoxybenzoyl)-(pyridin-4-ylmethyl)amino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[(3,5-dimethoxybenzoyl)-(pyridin-4-ylmethyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[(3,5-dimethoxybenzoyl)-(pyridin-4-ylmethyl)amino]methyl]-1,3-thiazole-4-carboxylic acid is COc1cc(OC)cc(C(=O)N(Cc2ccncc2)Cc2nc(C(=O)O)cs2)c1.
What is the InChIKey of 2-[[(3,5-dimethoxybenzoyl)-(pyridin-4-ylmethyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is ALRKLAYZHAHJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5S/c1-27-15-7-14(8-16(9-15)28-2)19(24)23(10-13-3-5-21-6-4-13)11-18-22-17(12-29-18)20(25)26/h3-9,12H,10-11H2,1-2H3,(H,25,26).
What are the key properties of 2-[[(3,5-dimethoxybenzoyl)-(pyridin-4-ylmethyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[(3,5-dimethoxybenzoyl)-(pyridin-4-ylmethyl)amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 413.46 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3,5-dimethoxybenzoyl)-(pyridin-4-ylmethyl)amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 70348286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).