[(2R)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate

C18H14F2N4O3S — CID 2706608

IUPAC[(2R)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)O[C@H](C)C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)cn1
InChIInChI=1S/C18H14F2N4O3S/c1-9-6-22-14(7-21-9)17(26)27-10(2)16(25)24-18-23-15(8-28-18)11-3-4-12(19)13(20)5-11/h3-8,10H,1-2H3,(H,23,24,25)/t10-/m1/s1
InChIKeyBJIKRTVQXMRBBK-SNVBAGLBSA-N
MW404.40 g/mol
LogP3.37
Rot. Bonds5

About [(2R)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate

[(2R)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate (PubChem CID 2706608) has the molecular formula C18H14F2N4O3S and a molecular weight of 404.40 g/mol. Its IUPAC name is [(2R)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
PubChem CID2706608
Molecular FormulaC18H14F2N4O3S
Molecular Weight404.40 g/mol
Exact Mass404.08
IUPAC Name[(2R)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)O[C@H](C)C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)cn1
InChIInChI=1S/C18H14F2N4O3S/c1-9-6-22-14(7-21-9)17(26)27-10(2)16(25)24-18-23-15(8-28-18)11-3-4-12(19)13(20)5-11/h3-8,10H,1-2H3,(H,23,24,25)/t10-/m1/s1
InChIKeyBJIKRTVQXMRBBK-SNVBAGLBSA-N
XLogP3.37
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[[4-(3,4-Difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] pyridine-2-carboxylate
CID 4880900
Ethyl 2-[benzyl-[2-(pyrazine-2-carbonyloxy)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 2367886
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]pyrazine-2-carboxamide
CID 2455255
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]pyrazine-2-carboxamide
CID 752982
5-methyl-N-(4-phenyl-1,3-thiazol-2-yl)pyrazine-2-carboxamide
CID 2339095
Pyridine-2-carboxylic acid (4-phenyl-thiazol-2-ylcarbamoyl)-methyl ester
CID 3155677
[1-[[4-(3-Nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] pyrazine-2-carboxylate
CID 16278981
[2-[2-(2-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-aminopyrazine-2-carboxylate
CID 7802225
Ethyl 2-(6-(4-fluorophenyl)imidazo[2,1-b]thiazole-3-carboxamido)thiazole-4-carboxylate
CID 42269991
Methyl 2-[[2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate
CID 172453333
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 5-methylpyrazine-2-carboxylate
CID 8634240
N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-pyrazinecarboxamide
CID 1244124

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate?
The IUPAC name of [(2R)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate (CID 2706608) is [(2R)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate.
What is the SMILES notation for [(2R)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate?
The canonical SMILES for [(2R)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate is Cc1cnc(C(=O)O[C@H](C)C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)cn1.
What is the InChIKey of [(2R)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate?
The InChIKey is BJIKRTVQXMRBBK-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H14F2N4O3S/c1-9-6-22-14(7-21-9)17(26)27-10(2)16(25)24-18-23-15(8-28-18)11-3-4-12(19)13(20)5-11/h3-8,10H,1-2H3,(H,23,24,25)/t10-/m1/s1.
What are the key properties of [(2R)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate?
[(2R)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate has a molecular weight of 404.40 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate is sourced from PubChem (CID 2706608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).