2-[[4-(4-methoxyphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid

C24H23N3O3S2 — CID 156849975

IUPAC2-[[4-(4-methoxyphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid
SMILESCOc1ccc(-c2nc(Nc3ncc(-c4cccs4)cc3C(=O)O)sc2CC(C)C)cc1
InChIInChI=1S/C24H23N3O3S2/c1-14(2)11-20-21(15-6-8-17(30-3)9-7-15)26-24(32-20)27-22-18(23(28)29)12-16(13-25-22)19-5-4-10-31-19/h4-10,12-14H,11H2,1-3H3,(H,28,29)(H,25,26,27)
InChIKeyFYWRVCMLVKTGMK-UHFFFAOYSA-N
MW465.60 g/mol
LogP6.58
Rot. Bonds8

About 2-[[4-(4-methoxyphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid

2-[[4-(4-methoxyphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid (PubChem CID 156849975) has the molecular formula C24H23N3O3S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(4-methoxyphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid
PubChem CID156849975
Molecular FormulaC24H23N3O3S2
Molecular Weight465.60 g/mol
Exact Mass465.12
IUPAC Name2-[[4-(4-methoxyphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid
SMILESCOc1ccc(-c2nc(Nc3ncc(-c4cccs4)cc3C(=O)O)sc2CC(C)C)cc1
InChIInChI=1S/C24H23N3O3S2/c1-14(2)11-20-21(15-6-8-17(30-3)9-7-15)26-24(32-20)27-22-18(23(28)29)12-16(13-25-22)19-5-4-10-31-19/h4-10,12-14H,11H2,1-3H3,(H,28,29)(H,25,26,27)
InChIKeyFYWRVCMLVKTGMK-UHFFFAOYSA-N
XLogP6.58
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.60
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxyphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid?
The IUPAC name of 2-[[4-(4-methoxyphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid (CID 156849975) is 2-[[4-(4-methoxyphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[4-(4-methoxyphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[[4-(4-methoxyphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid is COc1ccc(-c2nc(Nc3ncc(-c4cccs4)cc3C(=O)O)sc2CC(C)C)cc1.
What is the InChIKey of 2-[[4-(4-methoxyphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid?
The InChIKey is FYWRVCMLVKTGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3S2/c1-14(2)11-20-21(15-6-8-17(30-3)9-7-15)26-24(32-20)27-22-18(23(28)29)12-16(13-25-22)19-5-4-10-31-19/h4-10,12-14H,11H2,1-3H3,(H,28,29)(H,25,26,27).
What are the key properties of 2-[[4-(4-methoxyphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid?
2-[[4-(4-methoxyphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid has a molecular weight of 465.60 g/mol, XLogP of 6.58, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methoxyphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid is sourced from PubChem (CID 156849975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).