[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 5-propyl-1H-pyrazole-3-carboxylate

C21H24N4O3S — CID 55531141

IUPAC[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 5-propyl-1H-pyrazole-3-carboxylate
SMILESCCCc1cc(C(=O)OCc2csc(N(C(C)=O)c3cccc(C)c3C)n2)n[nH]1
InChIInChI=1S/C21H24N4O3S/c1-5-7-16-10-18(24-23-16)20(27)28-11-17-12-29-21(22-17)25(15(4)26)19-9-6-8-13(2)14(19)3/h6,8-10,12H,5,7,11H2,1-4H3,(H,23,24)
InChIKeyWBNKCCABNPXQDQ-UHFFFAOYSA-N
MW412.52 g/mol
LogP4.48
Rot. Bonds7

About [2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 5-propyl-1H-pyrazole-3-carboxylate

[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 5-propyl-1H-pyrazole-3-carboxylate (PubChem CID 55531141) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is [2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 5-propyl-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Name[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 5-propyl-1H-pyrazole-3-carboxylate
PubChem CID55531141
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 5-propyl-1H-pyrazole-3-carboxylate
SMILESCCCc1cc(C(=O)OCc2csc(N(C(C)=O)c3cccc(C)c3C)n2)n[nH]1
InChIInChI=1S/C21H24N4O3S/c1-5-7-16-10-18(24-23-16)20(27)28-11-17-12-29-21(22-17)25(15(4)26)19-9-6-8-13(2)14(19)3/h6,8-10,12H,5,7,11H2,1-4H3,(H,23,24)
InChIKeyWBNKCCABNPXQDQ-UHFFFAOYSA-N
XLogP4.48
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 5-propyl-1H-pyrazole-3-carboxylate with MolForge

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Related Compounds

[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-amino-3-methylbenzoate
CID 55562461
[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-acetamidobenzoate
CID 55315666
[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 5-bromo-2-chlorobenzoate
CID 55315093
[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(4-ethylphenoxy)acetate
CID 55316654
[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl (Z)-2-methylpent-2-enoate
CID 56511208
2-O-[[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 55357632
[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(dimethylamino)thieno[2,3-d][1,3]thiazole-5-carboxylate
CID 56506711
N-[4-[(2,6-dichlorophenoxy)methyl]-1,3-thiazol-2-yl]-N-(2,3-dimethylphenyl)acetamide
CID 24684744
N-(2,3-dimethylphenyl)-N-[4-[(2-oxo-4-propylchromen-7-yl)oxymethyl]-1,3-thiazol-2-yl]acetamide
CID 38916891
[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 2,3-dimethylbenzoate
CID 7968228
N-[4-[(3-cyanophenoxy)methyl]-1,3-thiazol-2-yl]-N-(2,3-dimethylphenyl)acetamide
CID 55579138
2-[[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methoxy]-5-chlorobenzamide
CID 24598889

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 5-propyl-1H-pyrazole-3-carboxylate?
The IUPAC name of [2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 5-propyl-1H-pyrazole-3-carboxylate (CID 55531141) is [2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 5-propyl-1H-pyrazole-3-carboxylate.
What is the SMILES notation for [2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 5-propyl-1H-pyrazole-3-carboxylate?
The canonical SMILES for [2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 5-propyl-1H-pyrazole-3-carboxylate is CCCc1cc(C(=O)OCc2csc(N(C(C)=O)c3cccc(C)c3C)n2)n[nH]1.
What is the InChIKey of [2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 5-propyl-1H-pyrazole-3-carboxylate?
The InChIKey is WBNKCCABNPXQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-5-7-16-10-18(24-23-16)20(27)28-11-17-12-29-21(22-17)25(15(4)26)19-9-6-8-13(2)14(19)3/h6,8-10,12H,5,7,11H2,1-4H3,(H,23,24).
What are the key properties of [2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 5-propyl-1H-pyrazole-3-carboxylate?
[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 5-propyl-1H-pyrazole-3-carboxylate has a molecular weight of 412.52 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 5-propyl-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 55531141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).