5-[[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]amino]-2-(4-methylanilino)-1,3-thiazole-4-carboxamide

C23H22N6O2S — CID 50802438

IUPAC5-[[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]amino]-2-(4-methylanilino)-1,3-thiazole-4-carboxamide
SMILESCCc1ccc(-c2cc(C(=O)Nc3sc(Nc4ccc(C)cc4)nc3C(N)=O)[nH]n2)cc1
InChIInChI=1S/C23H22N6O2S/c1-3-14-6-8-15(9-7-14)17-12-18(29-28-17)21(31)27-22-19(20(24)30)26-23(32-22)25-16-10-4-13(2)5-11-16/h4-12H,3H2,1-2H3,(H2,24,30)(H,25,26)(H,27,31)(H,28,29)
InChIKeyACOWWBUALGKUFW-UHFFFAOYSA-N
MW446.54 g/mol
LogP4.50
Rot. Bonds7

About 5-[[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]amino]-2-(4-methylanilino)-1,3-thiazole-4-carboxamide

5-[[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]amino]-2-(4-methylanilino)-1,3-thiazole-4-carboxamide (PubChem CID 50802438) has the molecular formula C23H22N6O2S and a molecular weight of 446.54 g/mol. Its IUPAC name is 5-[[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]amino]-2-(4-methylanilino)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-[[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]amino]-2-(4-methylanilino)-1,3-thiazole-4-carboxamide
PubChem CID50802438
Molecular FormulaC23H22N6O2S
Molecular Weight446.54 g/mol
Exact Mass446.15
IUPAC Name5-[[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]amino]-2-(4-methylanilino)-1,3-thiazole-4-carboxamide
SMILESCCc1ccc(-c2cc(C(=O)Nc3sc(Nc4ccc(C)cc4)nc3C(N)=O)[nH]n2)cc1
InChIInChI=1S/C23H22N6O2S/c1-3-14-6-8-15(9-7-14)17-12-18(29-28-17)21(31)27-22-19(20(24)30)26-23(32-22)25-16-10-4-13(2)5-11-16/h4-12H,3H2,1-2H3,(H2,24,30)(H,25,26)(H,27,31)(H,28,29)
InChIKeyACOWWBUALGKUFW-UHFFFAOYSA-N
XLogP4.50
TPSA125.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 54.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]amino]-2-(4-methylanilino)-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-[[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]amino]-2-(4-methylanilino)-1,3-thiazole-4-carboxamide (CID 50802438) is 5-[[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]amino]-2-(4-methylanilino)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-[[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]amino]-2-(4-methylanilino)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-[[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]amino]-2-(4-methylanilino)-1,3-thiazole-4-carboxamide is CCc1ccc(-c2cc(C(=O)Nc3sc(Nc4ccc(C)cc4)nc3C(N)=O)[nH]n2)cc1.
What is the InChIKey of 5-[[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]amino]-2-(4-methylanilino)-1,3-thiazole-4-carboxamide?
The InChIKey is ACOWWBUALGKUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2S/c1-3-14-6-8-15(9-7-14)17-12-18(29-28-17)21(31)27-22-19(20(24)30)26-23(32-22)25-16-10-4-13(2)5-11-16/h4-12H,3H2,1-2H3,(H2,24,30)(H,25,26)(H,27,31)(H,28,29).
What are the key properties of 5-[[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]amino]-2-(4-methylanilino)-1,3-thiazole-4-carboxamide?
5-[[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]amino]-2-(4-methylanilino)-1,3-thiazole-4-carboxamide has a molecular weight of 446.54 g/mol, XLogP of 4.50, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]amino]-2-(4-methylanilino)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 50802438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).