4-[[8-methyl-5,7-dioxo-2-(pyridin-4-ylmethylcarbamoyl)-[1,3]thiazolo[3,2-c]pyrimidin-6-yl]methyl]benzoic acid

C22H18N4O5S — CID 10166621

IUPAC4-[[8-methyl-5,7-dioxo-2-(pyridin-4-ylmethylcarbamoyl)-[1,3]thiazolo[3,2-c]pyrimidin-6-yl]methyl]benzoic acid
SMILESCc1c(=O)n(Cc2ccc(C(=O)O)cc2)c(=O)n2cc(C(=O)NCc3ccncc3)sc12
InChIInChI=1S/C22H18N4O5S/c1-13-19(28)25(11-15-2-4-16(5-3-15)21(29)30)22(31)26-12-17(32-20(13)26)18(27)24-10-14-6-8-23-9-7-14/h2-9,12H,10-11H2,1H3,(H,24,27)(H,29,30)
InChIKeyUPVSQWGBDGWFRD-UHFFFAOYSA-N
MW450.48 g/mol
LogP1.90
Rot. Bonds6

About 4-[[8-methyl-5,7-dioxo-2-(pyridin-4-ylmethylcarbamoyl)-[1,3]thiazolo[3,2-c]pyrimidin-6-yl]methyl]benzoic acid

4-[[8-methyl-5,7-dioxo-2-(pyridin-4-ylmethylcarbamoyl)-[1,3]thiazolo[3,2-c]pyrimidin-6-yl]methyl]benzoic acid (PubChem CID 10166621) has the molecular formula C22H18N4O5S and a molecular weight of 450.48 g/mol. Its IUPAC name is 4-[[8-methyl-5,7-dioxo-2-(pyridin-4-ylmethylcarbamoyl)-[1,3]thiazolo[3,2-c]pyrimidin-6-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[8-methyl-5,7-dioxo-2-(pyridin-4-ylmethylcarbamoyl)-[1,3]thiazolo[3,2-c]pyrimidin-6-yl]methyl]benzoic acid
PubChem CID10166621
Molecular FormulaC22H18N4O5S
Molecular Weight450.48 g/mol
Exact Mass450.10
IUPAC Name4-[[8-methyl-5,7-dioxo-2-(pyridin-4-ylmethylcarbamoyl)-[1,3]thiazolo[3,2-c]pyrimidin-6-yl]methyl]benzoic acid
SMILESCc1c(=O)n(Cc2ccc(C(=O)O)cc2)c(=O)n2cc(C(=O)NCc3ccncc3)sc12
InChIInChI=1S/C22H18N4O5S/c1-13-19(28)25(11-15-2-4-16(5-3-15)21(29)30)22(31)26-12-17(32-20(13)26)18(27)24-10-14-6-8-23-9-7-14/h2-9,12H,10-11H2,1H3,(H,24,27)(H,29,30)
InChIKeyUPVSQWGBDGWFRD-UHFFFAOYSA-N
XLogP1.90
TPSA122.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 4-[[2-[(4-fluorophenyl)methylcarbamoyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidin-6-yl]methyl]benzoate
CID 58603241
6-benzyl-8-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide
CID 10224331
methyl 4-[[2-[(4-fluorophenyl)methylcarbamoyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidin-6-yl]methyl]-2-methylbenzoate;hydrochloride
CID 142851254
[5-[[2-[(4-fluorophenyl)methylcarbamoyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidin-6-yl]methyl]-1,2-oxazol-3-yl]carbamic acid
CID 142851172
N-[(4-fluorophenyl)methyl]-8-methyl-5,7-dioxo-6-[(E)-pent-2-enyl]-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide
CID 10135673
6-[(3-fluorophenyl)methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide;hydrochloride
CID 139993857
3-[(6-amino-3-pyridinyl)methyl]-1-methyl-2,4-dioxo-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 91560141
4-[2-[1-methyl-2,4-dioxo-6-(pyridin-4-ylmethylcarbamoyl)quinazolin-3-yl]ethyl]benzoic acid
CID 174458277
4-[[(5-ethylthiophene-2-carbonyl)amino]methyl]benzoic acid
CID 43358625
8-methyl-6-(3-methylbut-2-enyl)-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid
CID 91513365
4-(piperidin-1-ylmethyl)-N-(pyridin-4-ylmethyl)benzamide
CID 17398321
6-[(6-fluoroquinolin-2-yl)methyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid
CID 91286858

Frequently Asked Questions

What is the IUPAC name of 4-[[8-methyl-5,7-dioxo-2-(pyridin-4-ylmethylcarbamoyl)-[1,3]thiazolo[3,2-c]pyrimidin-6-yl]methyl]benzoic acid?
The IUPAC name of 4-[[8-methyl-5,7-dioxo-2-(pyridin-4-ylmethylcarbamoyl)-[1,3]thiazolo[3,2-c]pyrimidin-6-yl]methyl]benzoic acid (CID 10166621) is 4-[[8-methyl-5,7-dioxo-2-(pyridin-4-ylmethylcarbamoyl)-[1,3]thiazolo[3,2-c]pyrimidin-6-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[8-methyl-5,7-dioxo-2-(pyridin-4-ylmethylcarbamoyl)-[1,3]thiazolo[3,2-c]pyrimidin-6-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[8-methyl-5,7-dioxo-2-(pyridin-4-ylmethylcarbamoyl)-[1,3]thiazolo[3,2-c]pyrimidin-6-yl]methyl]benzoic acid is Cc1c(=O)n(Cc2ccc(C(=O)O)cc2)c(=O)n2cc(C(=O)NCc3ccncc3)sc12.
What is the InChIKey of 4-[[8-methyl-5,7-dioxo-2-(pyridin-4-ylmethylcarbamoyl)-[1,3]thiazolo[3,2-c]pyrimidin-6-yl]methyl]benzoic acid?
The InChIKey is UPVSQWGBDGWFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O5S/c1-13-19(28)25(11-15-2-4-16(5-3-15)21(29)30)22(31)26-12-17(32-20(13)26)18(27)24-10-14-6-8-23-9-7-14/h2-9,12H,10-11H2,1H3,(H,24,27)(H,29,30).
What are the key properties of 4-[[8-methyl-5,7-dioxo-2-(pyridin-4-ylmethylcarbamoyl)-[1,3]thiazolo[3,2-c]pyrimidin-6-yl]methyl]benzoic acid?
4-[[8-methyl-5,7-dioxo-2-(pyridin-4-ylmethylcarbamoyl)-[1,3]thiazolo[3,2-c]pyrimidin-6-yl]methyl]benzoic acid has a molecular weight of 450.48 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-methyl-5,7-dioxo-2-(pyridin-4-ylmethylcarbamoyl)-[1,3]thiazolo[3,2-c]pyrimidin-6-yl]methyl]benzoic acid is sourced from PubChem (CID 10166621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).