sodium;5-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-6-chloro-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;chloride

C26H33Cl2N14NaO4S2 — CID 159360085

IUPACsodium;5-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-6-chloro-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;chloride
SMILESCC[C@@H](Nc1cnc(C(N)=O)c(Nc2cc(C)ns2)n1)C(N)=O.CC[C@@H](Nc1nc(Nc2cc(C)ns2)c(C(N)=O)nc1Cl)C(N)=O.[Cl-].[Na+]
InChIInChI=1S/C13H16ClN7O2S.C13H17N7O2S.ClH.Na/c1-3-6(10(15)22)17-13-9(14)19-8(11(16)23)12(20-13)18-7-4-5(2)21-24-7;1-3-7(11(14)21)17-8-5-16-10(12(15)22)13(18-8)19-9-4-6(2)20-23-9;;/h4,6H,3H2,1-2H3,(H2,15,22)(H2,16,23)(H2,17,18,20);4-5,7H,3H2,1-2H3,(H2,14,21)(H2,15,22)(H2,17,18,19);1H;/q;;;+1/p-1/t6-;7-;;/m11../s1
InChIKeyLIKSWQAUEBTCEW-IKGNXBKSSA-M
MW763.67 g/mol
LogP-3.82
Rot. Bonds14

About sodium;5-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-6-chloro-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;chloride

sodium;5-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-6-chloro-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;chloride (PubChem CID 159360085) has the molecular formula C26H33Cl2N14NaO4S2 and a molecular weight of 763.67 g/mol. Its IUPAC name is sodium;5-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-6-chloro-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;chloride.

Molecular Properties

Compound Namesodium;5-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-6-chloro-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;chloride
PubChem CID159360085
Molecular FormulaC26H33Cl2N14NaO4S2
Molecular Weight763.67 g/mol
Exact Mass762.15
IUPAC Namesodium;5-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-6-chloro-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;chloride
SMILESCC[C@@H](Nc1cnc(C(N)=O)c(Nc2cc(C)ns2)n1)C(N)=O.CC[C@@H](Nc1nc(Nc2cc(C)ns2)c(C(N)=O)nc1Cl)C(N)=O.[Cl-].[Na+]
InChIInChI=1S/C13H16ClN7O2S.C13H17N7O2S.ClH.Na/c1-3-6(10(15)22)17-13-9(14)19-8(11(16)23)12(20-13)18-7-4-5(2)21-24-7;1-3-7(11(14)21)17-8-5-16-10(12(15)22)13(18-8)19-9-4-6(2)20-23-9;;/h4,6H,3H2,1-2H3,(H2,15,22)(H2,16,23)(H2,17,18,20);4-5,7H,3H2,1-2H3,(H2,14,21)(H2,15,22)(H2,17,18,19);1H;/q;;;+1/p-1/t6-;7-;;/m11../s1
InChIKeyLIKSWQAUEBTCEW-IKGNXBKSSA-M
XLogP-3.82
TPSA297.82 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500763.67
LogP ≤ 5-3.82
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Analyze sodium;5-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-6-chloro-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;chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;5-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-6-chloro-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;chloride?
The IUPAC name of sodium;5-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-6-chloro-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;chloride (CID 159360085) is sodium;5-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-6-chloro-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;chloride.
What is the SMILES notation for sodium;5-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-6-chloro-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;chloride?
The canonical SMILES for sodium;5-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-6-chloro-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;chloride is CC[C@@H](Nc1cnc(C(N)=O)c(Nc2cc(C)ns2)n1)C(N)=O.CC[C@@H](Nc1nc(Nc2cc(C)ns2)c(C(N)=O)nc1Cl)C(N)=O.[Cl-].[Na+].
What is the InChIKey of sodium;5-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-6-chloro-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;chloride?
The InChIKey is LIKSWQAUEBTCEW-IKGNXBKSSA-M. The full InChI is InChI=1S/C13H16ClN7O2S.C13H17N7O2S.ClH.Na/c1-3-6(10(15)22)17-13-9(14)19-8(11(16)23)12(20-13)18-7-4-5(2)21-24-7;1-3-7(11(14)21)17-8-5-16-10(12(15)22)13(18-8)19-9-4-6(2)20-23-9;;/h4,6H,3H2,1-2H3,(H2,15,22)(H2,16,23)(H2,17,18,20);4-5,7H,3H2,1-2H3,(H2,14,21)(H2,15,22)(H2,17,18,19);1H;/q;;;+1/p-1/t6-;7-;;/m11../s1.
What are the key properties of sodium;5-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-6-chloro-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;chloride?
sodium;5-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-6-chloro-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;chloride has a molecular weight of 763.67 g/mol, XLogP of -3.82, 14 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;5-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-6-chloro-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;chloride is sourced from PubChem (CID 159360085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).