4-[[(4-methoxyphenyl)sulfonyl-pyridin-3-ylmethyl]amino]-3-methyl-[1,2]thiazolo[5,4-b]pyridine-5-carboxylic acid

C21H18N4O5S2 — CID 22322136

IUPAC4-[[(4-methoxyphenyl)sulfonyl-pyridin-3-ylmethyl]amino]-3-methyl-[1,2]thiazolo[5,4-b]pyridine-5-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)C(Nc2c(C(=O)O)cnc3snc(C)c23)c2cccnc2)cc1
InChIInChI=1S/C21H18N4O5S2/c1-12-17-18(16(21(26)27)11-23-19(17)31-25-12)24-20(13-4-3-9-22-10-13)32(28,29)15-7-5-14(30-2)6-8-15/h3-11,20H,1-2H3,(H,23,24)(H,26,27)
InChIKeyBCBDIUQDBOSRAR-UHFFFAOYSA-N
MW470.53 g/mol
LogP3.69
Rot. Bonds7

About 4-[[(4-methoxyphenyl)sulfonyl-pyridin-3-ylmethyl]amino]-3-methyl-[1,2]thiazolo[5,4-b]pyridine-5-carboxylic acid

4-[[(4-methoxyphenyl)sulfonyl-pyridin-3-ylmethyl]amino]-3-methyl-[1,2]thiazolo[5,4-b]pyridine-5-carboxylic acid (PubChem CID 22322136) has the molecular formula C21H18N4O5S2 and a molecular weight of 470.53 g/mol. Its IUPAC name is 4-[[(4-methoxyphenyl)sulfonyl-pyridin-3-ylmethyl]amino]-3-methyl-[1,2]thiazolo[5,4-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name4-[[(4-methoxyphenyl)sulfonyl-pyridin-3-ylmethyl]amino]-3-methyl-[1,2]thiazolo[5,4-b]pyridine-5-carboxylic acid
PubChem CID22322136
Molecular FormulaC21H18N4O5S2
Molecular Weight470.53 g/mol
Exact Mass470.07
IUPAC Name4-[[(4-methoxyphenyl)sulfonyl-pyridin-3-ylmethyl]amino]-3-methyl-[1,2]thiazolo[5,4-b]pyridine-5-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)C(Nc2c(C(=O)O)cnc3snc(C)c23)c2cccnc2)cc1
InChIInChI=1S/C21H18N4O5S2/c1-12-17-18(16(21(26)27)11-23-19(17)31-25-12)24-20(13-4-3-9-22-10-13)32(28,29)15-7-5-14(30-2)6-8-15/h3-11,20H,1-2H3,(H,23,24)(H,26,27)
InChIKeyBCBDIUQDBOSRAR-UHFFFAOYSA-N
XLogP3.69
TPSA131.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[(4-methoxyphenyl)sulfonyl-pyridin-3-ylmethyl]amino]-3,5-dimethylbenzoic acid
CID 70114661
4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-[1,2]thiazolo[5,4-b]pyridine-5-carboxylic acid
CID 54403109
4-[[(4-methoxyphenyl)sulfonyl-pyridin-3-ylmethyl]amino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 18549777
ethyl 4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-[1,2]thiazolo[5,4-b]pyridine-5-carboxylate
CID 22322122
2-(4-methoxyphenyl)sulfonyl-2-pyridin-3-ylethanamine;dihydrochloride
CID 20982708
N-[(2S)-2-(4-methoxyphenyl)sulfonyl-2-pyridin-3-ylethyl]-2-methylpropanamide
CID 9156623
N'-[(2S)-2-(4-methoxyphenyl)sulfonyl-2-pyridin-3-ylethyl]-N-(2-methylpropyl)oxamide
CID 9156975
N-[(2R)-2-(4-methoxyphenyl)sulfonyl-2-pyridin-3-ylethyl]-4-methylbenzamide
CID 9156766
2-(4-methoxyphenyl)-N-[(2S)-2-(4-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]acetamide
CID 40794316
N'-[(2S)-2-(4-methoxyphenyl)sulfonyl-2-pyridin-3-ylethyl]-N-propyloxamide
CID 9156929
4-bromo-N-[(2R)-2-(4-methoxyphenyl)sulfonyl-2-pyridin-3-ylethyl]benzamide
CID 42272378
4-fluoro-N-[(2S)-2-(4-methoxyphenyl)sulfonyl-2-pyridin-3-ylethyl]benzamide
CID 9156809

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-methoxyphenyl)sulfonyl-pyridin-3-ylmethyl]amino]-3-methyl-[1,2]thiazolo[5,4-b]pyridine-5-carboxylic acid?
The IUPAC name of 4-[[(4-methoxyphenyl)sulfonyl-pyridin-3-ylmethyl]amino]-3-methyl-[1,2]thiazolo[5,4-b]pyridine-5-carboxylic acid (CID 22322136) is 4-[[(4-methoxyphenyl)sulfonyl-pyridin-3-ylmethyl]amino]-3-methyl-[1,2]thiazolo[5,4-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 4-[[(4-methoxyphenyl)sulfonyl-pyridin-3-ylmethyl]amino]-3-methyl-[1,2]thiazolo[5,4-b]pyridine-5-carboxylic acid?
The canonical SMILES for 4-[[(4-methoxyphenyl)sulfonyl-pyridin-3-ylmethyl]amino]-3-methyl-[1,2]thiazolo[5,4-b]pyridine-5-carboxylic acid is COc1ccc(S(=O)(=O)C(Nc2c(C(=O)O)cnc3snc(C)c23)c2cccnc2)cc1.
What is the InChIKey of 4-[[(4-methoxyphenyl)sulfonyl-pyridin-3-ylmethyl]amino]-3-methyl-[1,2]thiazolo[5,4-b]pyridine-5-carboxylic acid?
The InChIKey is BCBDIUQDBOSRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O5S2/c1-12-17-18(16(21(26)27)11-23-19(17)31-25-12)24-20(13-4-3-9-22-10-13)32(28,29)15-7-5-14(30-2)6-8-15/h3-11,20H,1-2H3,(H,23,24)(H,26,27).
What are the key properties of 4-[[(4-methoxyphenyl)sulfonyl-pyridin-3-ylmethyl]amino]-3-methyl-[1,2]thiazolo[5,4-b]pyridine-5-carboxylic acid?
4-[[(4-methoxyphenyl)sulfonyl-pyridin-3-ylmethyl]amino]-3-methyl-[1,2]thiazolo[5,4-b]pyridine-5-carboxylic acid has a molecular weight of 470.53 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-methoxyphenyl)sulfonyl-pyridin-3-ylmethyl]amino]-3-methyl-[1,2]thiazolo[5,4-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 22322136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).