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

C17H18N6O2S — CID 123490683

IUPAC6-[amino(4-oxobutan-2-yl)amino]-2-(1,3-benzothiazol-5-ylamino)pyridine-3-carboxamide
SMILESCC(CC=O)N(N)c1ccc(C(N)=O)c(Nc2ccc3scnc3c2)n1
InChIInChI=1S/C17H18N6O2S/c1-10(6-7-24)23(19)15-5-3-12(16(18)25)17(22-15)21-11-2-4-14-13(8-11)20-9-26-14/h2-5,7-10H,6,19H2,1H3,(H2,18,25)(H,21,22)
InChIKeyPVJLVJOSEZNJAH-UHFFFAOYSA-N
MW370.44 g/mol
LogP2.19
Rot. Bonds7

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

6-[amino(4-oxobutan-2-yl)amino]-2-(1,3-benzothiazol-5-ylamino)pyridine-3-carboxamide (PubChem CID 123490683) has the molecular formula C17H18N6O2S and a molecular weight of 370.44 g/mol. Its IUPAC name is 6-[amino(4-oxobutan-2-yl)amino]-2-(1,3-benzothiazol-5-ylamino)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[amino(4-oxobutan-2-yl)amino]-2-(1,3-benzothiazol-5-ylamino)pyridine-3-carboxamide
PubChem CID123490683
Molecular FormulaC17H18N6O2S
Molecular Weight370.44 g/mol
Exact Mass370.12
IUPAC Name6-[amino(4-oxobutan-2-yl)amino]-2-(1,3-benzothiazol-5-ylamino)pyridine-3-carboxamide
SMILESCC(CC=O)N(N)c1ccc(C(N)=O)c(Nc2ccc3scnc3c2)n1
InChIInChI=1S/C17H18N6O2S/c1-10(6-7-24)23(19)15-5-3-12(16(18)25)17(22-15)21-11-2-4-14-13(8-11)20-9-26-14/h2-5,7-10H,6,19H2,1H3,(H2,18,25)(H,21,22)
InChIKeyPVJLVJOSEZNJAH-UHFFFAOYSA-N
XLogP2.19
TPSA127.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[amino-[(2R)-4-oxobutan-2-yl]amino]-2-(1,3-benzothiazol-6-ylamino)-5-fluoropyridine-3-carboxamide
CID 87426843
4-(1,3-benzothiazol-5-ylamino)-2-methylsulfanylpyrimidine-5-carboxamide
CID 59199867
3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-(1,3-benzothiazol-5-ylamino)-1,2,4-triazine-6-carboxamide
CID 140627277
6-[amino(4-oxobutan-2-yl)amino]-5-fluoro-2-(naphthalen-2-ylamino)pyridine-3-carboxamide
CID 87426784
2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-(1,3-benzothiazol-6-ylamino)pyrimidine-5-carboxamide
CID 67003038
[4-(1,3-benzothiazol-5-ylamino)-5-carbamoylpyrimidin-2-yl]-[3,3-difluoro-2-(methylamino)cyclohexyl]-dimethylazanium
CID 123330099
2-[2-(methylamino)propylamino]-4-(quinoxalin-6-ylamino)pyrimidine-5-carboxamide
CID 143890450
2-amino-5-(1,3-benzothiazol-6-ylamino)benzamide
CID 107800531
2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl (3S)-2-amino-3-methylpentanoate
CID 130421193
(3R)-3-[1,3-benzothiazol-5-ylcarbamoyl(methyl)amino]-N-methylbutanamide
CID 125167132
2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-(quinoxalin-6-ylamino)pyrimidine-5-carboxamide
CID 46185385
4-[1-[5-[N'-[N-(1-aminoethenyl)-C-methylcarbonimidoyl]carbamimidoyl]-6-(1,3-benzothiazol-5-ylamino)-3-pyridinyl]ethyl]-N,N-dimethylpiperazine-1-carboxamide
CID 173477564

Frequently Asked Questions

What is the IUPAC name of 6-[amino(4-oxobutan-2-yl)amino]-2-(1,3-benzothiazol-5-ylamino)pyridine-3-carboxamide?
The IUPAC name of 6-[amino(4-oxobutan-2-yl)amino]-2-(1,3-benzothiazol-5-ylamino)pyridine-3-carboxamide (CID 123490683) is 6-[amino(4-oxobutan-2-yl)amino]-2-(1,3-benzothiazol-5-ylamino)pyridine-3-carboxamide.
What is the SMILES notation for 6-[amino(4-oxobutan-2-yl)amino]-2-(1,3-benzothiazol-5-ylamino)pyridine-3-carboxamide?
The canonical SMILES for 6-[amino(4-oxobutan-2-yl)amino]-2-(1,3-benzothiazol-5-ylamino)pyridine-3-carboxamide is CC(CC=O)N(N)c1ccc(C(N)=O)c(Nc2ccc3scnc3c2)n1.
What is the InChIKey of 6-[amino(4-oxobutan-2-yl)amino]-2-(1,3-benzothiazol-5-ylamino)pyridine-3-carboxamide?
The InChIKey is PVJLVJOSEZNJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O2S/c1-10(6-7-24)23(19)15-5-3-12(16(18)25)17(22-15)21-11-2-4-14-13(8-11)20-9-26-14/h2-5,7-10H,6,19H2,1H3,(H2,18,25)(H,21,22).
What are the key properties of 6-[amino(4-oxobutan-2-yl)amino]-2-(1,3-benzothiazol-5-ylamino)pyridine-3-carboxamide?
6-[amino(4-oxobutan-2-yl)amino]-2-(1,3-benzothiazol-5-ylamino)pyridine-3-carboxamide has a molecular weight of 370.44 g/mol, XLogP of 2.19, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[amino(4-oxobutan-2-yl)amino]-2-(1,3-benzothiazol-5-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 123490683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).