[2-oxo-2-[[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]amino]ethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate

C22H22N4O3S2 — CID 16604209

IUPAC[2-oxo-2-[[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]amino]ethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1cc(C)c(-c2csc(NC(=O)COC(=O)c3cc4c(C)nn(C)c4s3)n2)cc1C
InChIInChI=1S/C22H22N4O3S2/c1-11-6-13(3)15(7-12(11)2)17-10-30-22(23-17)24-19(27)9-29-21(28)18-8-16-14(4)25-26(5)20(16)31-18/h6-8,10H,9H2,1-5H3,(H,23,24,27)
InChIKeyGUOQJPKLTHCFHO-UHFFFAOYSA-N
MW454.58 g/mol
LogP4.79
Rot. Bonds5

About [2-oxo-2-[[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]amino]ethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate

[2-oxo-2-[[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]amino]ethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 16604209) has the molecular formula C22H22N4O3S2 and a molecular weight of 454.58 g/mol. Its IUPAC name is [2-oxo-2-[[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]amino]ethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]amino]ethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID16604209
Molecular FormulaC22H22N4O3S2
Molecular Weight454.58 g/mol
Exact Mass454.11
IUPAC Name[2-oxo-2-[[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]amino]ethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1cc(C)c(-c2csc(NC(=O)COC(=O)c3cc4c(C)nn(C)c4s3)n2)cc1C
InChIInChI=1S/C22H22N4O3S2/c1-11-6-13(3)15(7-12(11)2)17-10-30-22(23-17)24-19(27)9-29-21(28)18-8-16-14(4)25-26(5)20(16)31-18/h6-8,10H,9H2,1-5H3,(H,23,24,27)
InChIKeyGUOQJPKLTHCFHO-UHFFFAOYSA-N
XLogP4.79
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate
CID 16797481
2-methylsulfanyl-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 8871898
N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 134012248
[2-oxo-2-[1-(4-sulfamoylphenyl)ethylamino]ethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate
CID 16604266
N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 41399014
2-(4-methoxyphenoxy)-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 7924821
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate
CID 16604193
2-(2,5-dimethylphenoxy)-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 3310660
N-ethyl-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 60706910
2-(4-chloro-3-methylphenoxy)-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 7924827
ethyl 2-[methyl-[2-oxo-2-[[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]amino]ethyl]amino]acetate
CID 52825036
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate
CID 7651285

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]amino]ethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of [2-oxo-2-[[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]amino]ethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate (CID 16604209) is [2-oxo-2-[[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]amino]ethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for [2-oxo-2-[[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]amino]ethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for [2-oxo-2-[[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]amino]ethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate is Cc1cc(C)c(-c2csc(NC(=O)COC(=O)c3cc4c(C)nn(C)c4s3)n2)cc1C.
What is the InChIKey of [2-oxo-2-[[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]amino]ethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is GUOQJPKLTHCFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S2/c1-11-6-13(3)15(7-12(11)2)17-10-30-22(23-17)24-19(27)9-29-21(28)18-8-16-14(4)25-26(5)20(16)31-18/h6-8,10H,9H2,1-5H3,(H,23,24,27).
What are the key properties of [2-oxo-2-[[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]amino]ethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate?
[2-oxo-2-[[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]amino]ethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 454.58 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]amino]ethyl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 16604209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).