[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-methylpyrazine-2-carboxylate

C19H18N4O3S — CID 2649064

IUPAC[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)cn1
InChIInChI=1S/C19H18N4O3S/c1-12-5-3-4-6-15(12)23-17(24)7-18-22-14(11-27-18)10-26-19(25)16-9-20-13(2)8-21-16/h3-6,8-9,11H,7,10H2,1-2H3,(H,23,24)
InChIKeyJCCFMLFAZQCANV-UHFFFAOYSA-N
MW382.45 g/mol
LogP3.09
Rot. Bonds6

About [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-methylpyrazine-2-carboxylate

[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-methylpyrazine-2-carboxylate (PubChem CID 2649064) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-methylpyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-methylpyrazine-2-carboxylate
PubChem CID2649064
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Name[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)cn1
InChIInChI=1S/C19H18N4O3S/c1-12-5-3-4-6-15(12)23-17(24)7-18-22-14(11-27-18)10-26-19(25)16-9-20-13(2)8-21-16/h3-6,8-9,11H,7,10H2,1-2H3,(H,23,24)
InChIKeyJCCFMLFAZQCANV-UHFFFAOYSA-N
XLogP3.09
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

US11390631, Example 390
CID 126482442
[2-[2-(2-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl pyridine-2-carboxylate
CID 7477474
[2-[2-(2-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-aminopyrazine-2-carboxylate
CID 7802225
ethyl 2-[(1S)-2-methyl-1-(quinoline-3-carbonylamino)propyl]-1,3-thiazole-4-carboxylate
CID 90676942
(2-Phenyl-1,3-thiazol-4-yl)methyl 5-methylpyrazine-2-carboxylate
CID 2395270
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 5-methylpyrazine-2-carboxylate
CID 8634240
Methyl 2-(2-(pyrazin-2-yl)thiazole-4-carboxamido)benzoate
CID 49676460
(2-Phenyl-1,3-thiazol-4-yl)methyl 3-aminopyrazine-2-carboxylate
CID 16594680
ethyl 2-[2-({[1-(4-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}amino)ethyl]-1,3-thiazole-4-carboxylate
CID 42216177
Ethyl 2-[[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]piperidin-1-yl]methyl]-1,3-thiazole-4-carboxylate
CID 67267260
Methyl 3-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]pyridine-4-carboxylate
CID 71262567
2-(2,6-difluorophenyl)-N-[4-(morpholine-4-carbonyl)-3-pyridinyl]-1,3-thiazole-4-carboxamide
CID 71262716

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-methylpyrazine-2-carboxylate?
The IUPAC name of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-methylpyrazine-2-carboxylate (CID 2649064) is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-methylpyrazine-2-carboxylate.
What is the SMILES notation for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-methylpyrazine-2-carboxylate?
The canonical SMILES for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-methylpyrazine-2-carboxylate is Cc1cnc(C(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)cn1.
What is the InChIKey of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-methylpyrazine-2-carboxylate?
The InChIKey is JCCFMLFAZQCANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S/c1-12-5-3-4-6-15(12)23-17(24)7-18-22-14(11-27-18)10-26-19(25)16-9-20-13(2)8-21-16/h3-6,8-9,11H,7,10H2,1-2H3,(H,23,24).
What are the key properties of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-methylpyrazine-2-carboxylate?
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-methylpyrazine-2-carboxylate has a molecular weight of 382.45 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-methylpyrazine-2-carboxylate is sourced from PubChem (CID 2649064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).