3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-(1,3-benzothiazol-5-ylamino)-1,2,4-triazine-6-carboxamide

C15H16N8O2S — CID 140627277

IUPAC3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-(1,3-benzothiazol-5-ylamino)-1,2,4-triazine-6-carboxamide
SMILESCC[C@@H](Nc1nnc(C(N)=O)c(Nc2ccc3scnc3c2)n1)C(N)=O
InChIInChI=1S/C15H16N8O2S/c1-2-8(12(16)24)20-15-21-14(11(13(17)25)22-23-15)19-7-3-4-10-9(5-7)18-6-26-10/h3-6,8H,2H2,1H3,(H2,16,24)(H2,17,25)(H2,19,20,21,23)/t8-/m1/s1
InChIKeyPEPTYSVDAHTANL-MRVPVSSYSA-N
MW372.41 g/mol
LogP1.00
Rot. Bonds7

About 3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-(1,3-benzothiazol-5-ylamino)-1,2,4-triazine-6-carboxamide

3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-(1,3-benzothiazol-5-ylamino)-1,2,4-triazine-6-carboxamide (PubChem CID 140627277) has the molecular formula C15H16N8O2S and a molecular weight of 372.41 g/mol. Its IUPAC name is 3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-(1,3-benzothiazol-5-ylamino)-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-(1,3-benzothiazol-5-ylamino)-1,2,4-triazine-6-carboxamide
PubChem CID140627277
Molecular FormulaC15H16N8O2S
Molecular Weight372.41 g/mol
Exact Mass372.11
IUPAC Name3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-(1,3-benzothiazol-5-ylamino)-1,2,4-triazine-6-carboxamide
SMILESCC[C@@H](Nc1nnc(C(N)=O)c(Nc2ccc3scnc3c2)n1)C(N)=O
InChIInChI=1S/C15H16N8O2S/c1-2-8(12(16)24)20-15-21-14(11(13(17)25)22-23-15)19-7-3-4-10-9(5-7)18-6-26-10/h3-6,8H,2H2,1H3,(H2,16,24)(H2,17,25)(H2,19,20,21,23)/t8-/m1/s1
InChIKeyPEPTYSVDAHTANL-MRVPVSSYSA-N
XLogP1.00
TPSA161.80 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-(3-methylanilino)-1,2,4-triazine-6-carboxamide
CID 118097526
3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-[3,4-bis(trifluoromethyl)anilino]-1,2,4-triazine-6-carboxamide
CID 72704662
3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-(3-chloro-4-methoxyanilino)-1,2,4-triazine-6-carboxamide
CID 118097618
3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(3,4-dichloroanilino)-1,2,4-triazine-6-carboxamide
CID 72704858
3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-[(3-cyano-1-methyl-3H-indol-1-ium-6-yl)amino]-1,2,4-triazine-6-carboxamide
CID 123323850
2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-(1,3-benzothiazol-6-ylamino)pyrimidine-5-carboxamide
CID 67003038
3-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-(quinolin-6-ylamino)-1,2,4-triazine-6-carboxamide
CID 72705614
3-[[(2R)-1-amino-4,4-difluoro-1-oxobutan-2-yl]amino]-5-(quinolin-6-ylamino)-1,2,4-triazine-6-carboxamide
CID 118097603
3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(1H-indol-6-ylamino)-1,2,4-triazine-6-carboxamide
CID 118097876
6-[amino(4-oxobutan-2-yl)amino]-2-(1,3-benzothiazol-5-ylamino)pyridine-3-carboxamide
CID 123490683
3-[[(2R)-1-amino-4,4-difluoro-1-oxobutan-2-yl]amino]-5-[(1-methylindazol-6-yl)amino]-1,2,4-triazine-6-carboxamide
CID 118097631
4-(1,3-benzothiazol-5-ylamino)-2-methylsulfanylpyrimidine-5-carboxamide
CID 59199867

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-(1,3-benzothiazol-5-ylamino)-1,2,4-triazine-6-carboxamide?
The IUPAC name of 3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-(1,3-benzothiazol-5-ylamino)-1,2,4-triazine-6-carboxamide (CID 140627277) is 3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-(1,3-benzothiazol-5-ylamino)-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-(1,3-benzothiazol-5-ylamino)-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-(1,3-benzothiazol-5-ylamino)-1,2,4-triazine-6-carboxamide is CC[C@@H](Nc1nnc(C(N)=O)c(Nc2ccc3scnc3c2)n1)C(N)=O.
What is the InChIKey of 3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-(1,3-benzothiazol-5-ylamino)-1,2,4-triazine-6-carboxamide?
The InChIKey is PEPTYSVDAHTANL-MRVPVSSYSA-N. The full InChI is InChI=1S/C15H16N8O2S/c1-2-8(12(16)24)20-15-21-14(11(13(17)25)22-23-15)19-7-3-4-10-9(5-7)18-6-26-10/h3-6,8H,2H2,1H3,(H2,16,24)(H2,17,25)(H2,19,20,21,23)/t8-/m1/s1.
What are the key properties of 3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-(1,3-benzothiazol-5-ylamino)-1,2,4-triazine-6-carboxamide?
3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-(1,3-benzothiazol-5-ylamino)-1,2,4-triazine-6-carboxamide has a molecular weight of 372.41 g/mol, XLogP of 1.00, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-(1,3-benzothiazol-5-ylamino)-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 140627277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).