5-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-3-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide

C13H17N7O2S — CID 86685618

IUPAC5-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-3-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide
SMILESCC[C@@H](Nc1cnc(C(N)=O)c(Nc2cc(C)ns2)n1)C(N)=O
InChIInChI=1S/C13H17N7O2S/c1-3-7(11(14)21)17-8-5-16-10(12(15)22)13(18-8)19-9-4-6(2)20-23-9/h4-5,7H,3H2,1-2H3,(H2,14,21)(H2,15,22)(H2,17,18,19)/t7-/m1/s1
InChIKeyKQLAINRYLNDWDF-SSDOTTSWSA-N
MW335.39 g/mol
LogP0.76
Rot. Bonds7

About 5-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-3-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide

5-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-3-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide (PubChem CID 86685618) has the molecular formula C13H17N7O2S and a molecular weight of 335.39 g/mol. Its IUPAC name is 5-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-3-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-3-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide
PubChem CID86685618
Molecular FormulaC13H17N7O2S
Molecular Weight335.39 g/mol
Exact Mass335.12
IUPAC Name5-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-3-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide
SMILESCC[C@@H](Nc1cnc(C(N)=O)c(Nc2cc(C)ns2)n1)C(N)=O
InChIInChI=1S/C13H17N7O2S/c1-3-7(11(14)21)17-8-5-16-10(12(15)22)13(18-8)19-9-4-6(2)20-23-9/h4-5,7H,3H2,1-2H3,(H2,14,21)(H2,15,22)(H2,17,18,19)/t7-/m1/s1
InChIKeyKQLAINRYLNDWDF-SSDOTTSWSA-N
XLogP0.76
TPSA148.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-3-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide?
The IUPAC name of 5-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-3-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide (CID 86685618) is 5-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-3-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide.
What is the SMILES notation for 5-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-3-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide?
The canonical SMILES for 5-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-3-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide is CC[C@@H](Nc1cnc(C(N)=O)c(Nc2cc(C)ns2)n1)C(N)=O.
What is the InChIKey of 5-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-3-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide?
The InChIKey is KQLAINRYLNDWDF-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H17N7O2S/c1-3-7(11(14)21)17-8-5-16-10(12(15)22)13(18-8)19-9-4-6(2)20-23-9/h4-5,7H,3H2,1-2H3,(H2,14,21)(H2,15,22)(H2,17,18,19)/t7-/m1/s1.
What are the key properties of 5-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-3-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide?
5-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-3-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide has a molecular weight of 335.39 g/mol, XLogP of 0.76, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-3-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide is sourced from PubChem (CID 86685618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).