[2-[4-(diethylamino)anilino]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate

C18H24N4O3S — CID 24528020

IUPAC[2-[4-(diethylamino)anilino]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
SMILESCCN(CC)c1ccc(NC(=O)COC(=O)c2c(C)nsc2NC)cc1
InChIInChI=1S/C18H24N4O3S/c1-5-22(6-2)14-9-7-13(8-10-14)20-15(23)11-25-18(24)16-12(3)21-26-17(16)19-4/h7-10,19H,5-6,11H2,1-4H3,(H,20,23)
InChIKeyUSBLGYDDCCATCJ-UHFFFAOYSA-N
MW376.48 g/mol
LogP3.13
Rot. Bonds8

About [2-[4-(diethylamino)anilino]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate

[2-[4-(diethylamino)anilino]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate (PubChem CID 24528020) has the molecular formula C18H24N4O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is [2-[4-(diethylamino)anilino]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-[4-(diethylamino)anilino]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
PubChem CID24528020
Molecular FormulaC18H24N4O3S
Molecular Weight376.48 g/mol
Exact Mass376.16
IUPAC Name[2-[4-(diethylamino)anilino]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
SMILESCCN(CC)c1ccc(NC(=O)COC(=O)c2c(C)nsc2NC)cc1
InChIInChI=1S/C18H24N4O3S/c1-5-22(6-2)14-9-7-13(8-10-14)20-15(23)11-25-18(24)16-12(3)21-26-17(16)19-4/h7-10,19H,5-6,11H2,1-4H3,(H,20,23)
InChIKeyUSBLGYDDCCATCJ-UHFFFAOYSA-N
XLogP3.13
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[2-(3-iodoanilino)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
CID 24528032
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
CID 24528025
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
CID 55449861
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
CID 27195157
[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
CID 27197266
[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
CID 27195163
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
CID 27451351
[2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
CID 17421913
[2-(3,4-difluoroanilino)-2-oxoethyl] 5-amino-3-methyl-1,2-thiazole-4-carboxylate
CID 8646640
[(2S)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
CID 40856299
3-[4-(diethylamino)anilino]-3-oxopropanoic acid
CID 62230045
[2-[4-(diethylamino)anilino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 16506325

Frequently Asked Questions

What is the IUPAC name of [2-[4-(diethylamino)anilino]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate?
The IUPAC name of [2-[4-(diethylamino)anilino]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate (CID 24528020) is [2-[4-(diethylamino)anilino]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate.
What is the SMILES notation for [2-[4-(diethylamino)anilino]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate?
The canonical SMILES for [2-[4-(diethylamino)anilino]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate is CCN(CC)c1ccc(NC(=O)COC(=O)c2c(C)nsc2NC)cc1.
What is the InChIKey of [2-[4-(diethylamino)anilino]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate?
The InChIKey is USBLGYDDCCATCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3S/c1-5-22(6-2)14-9-7-13(8-10-14)20-15(23)11-25-18(24)16-12(3)21-26-17(16)19-4/h7-10,19H,5-6,11H2,1-4H3,(H,20,23).
What are the key properties of [2-[4-(diethylamino)anilino]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate?
[2-[4-(diethylamino)anilino]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate has a molecular weight of 376.48 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(diethylamino)anilino]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 24528020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).