2-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-6-N-ethylpyrazine-2,6-diamine

C12H11ClN6S — CID 80842096

IUPAC2-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-6-N-ethylpyrazine-2,6-diamine
SMILESCCNc1cncc(Nc2c(Cl)ccc3nsnc23)n1
InChIInChI=1S/C12H11ClN6S/c1-2-15-9-5-14-6-10(16-9)17-11-7(13)3-4-8-12(11)19-20-18-8/h3-6H,2H2,1H3,(H2,15,16,17)
InChIKeyAZTSWINERVHVOV-UHFFFAOYSA-N
MW306.78 g/mol
LogP3.31
Rot. Bonds4

About 2-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-6-N-ethylpyrazine-2,6-diamine

2-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-6-N-ethylpyrazine-2,6-diamine (PubChem CID 80842096) has the molecular formula C12H11ClN6S and a molecular weight of 306.78 g/mol. Its IUPAC name is 2-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-6-N-ethylpyrazine-2,6-diamine.

Molecular Properties

Compound Name2-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-6-N-ethylpyrazine-2,6-diamine
PubChem CID80842096
Molecular FormulaC12H11ClN6S
Molecular Weight306.78 g/mol
Exact Mass306.05
IUPAC Name2-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-6-N-ethylpyrazine-2,6-diamine
SMILESCCNc1cncc(Nc2c(Cl)ccc3nsnc23)n1
InChIInChI=1S/C12H11ClN6S/c1-2-15-9-5-14-6-10(16-9)17-11-7(13)3-4-8-12(11)19-20-18-8/h3-6H,2H2,1H3,(H2,15,16,17)
InChIKeyAZTSWINERVHVOV-UHFFFAOYSA-N
XLogP3.31
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.78
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3-N-propylpyridine-3,5-diamine
CID 104535025
N-butyl-5-chloro-2,1,3-benzothiadiazol-4-amine
CID 65475994
4-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2-ethylpyrimidine-4,6-diamine
CID 80941681
5-chloro-N-hexyl-2,1,3-benzothiadiazol-4-amine
CID 65473471
5-chloro-N-(4-chloro-1,2,5-thiadiazol-3-yl)-2,1,3-benzothiadiazol-4-amine
CID 65451949
4-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)pyrimidine-2,4-diamine
CID 80843558
5-chloro-N-prop-2-ynyl-2,1,3-benzothiadiazol-4-amine
CID 65473847
5-chloro-N-(4-methylpentyl)-2,1,3-benzothiadiazol-4-amine
CID 83156138
2-N-(2,6-difluorophenyl)-6-N-ethylpyrazine-2,6-diamine
CID 80755020
5-chloro-N-(2-methoxyethyl)-2,1,3-benzothiadiazol-4-amine
CID 65474285
5-chloro-N-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-2,1,3-benzothiadiazol-4-amine
CID 65475497
5-chloro-N-(4,4,4-trifluorobutyl)-2,1,3-benzothiadiazol-4-amine
CID 113326361

Frequently Asked Questions

What is the IUPAC name of 2-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-6-N-ethylpyrazine-2,6-diamine?
The IUPAC name of 2-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-6-N-ethylpyrazine-2,6-diamine (CID 80842096) is 2-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-6-N-ethylpyrazine-2,6-diamine.
What is the SMILES notation for 2-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-6-N-ethylpyrazine-2,6-diamine?
The canonical SMILES for 2-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-6-N-ethylpyrazine-2,6-diamine is CCNc1cncc(Nc2c(Cl)ccc3nsnc23)n1.
What is the InChIKey of 2-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-6-N-ethylpyrazine-2,6-diamine?
The InChIKey is AZTSWINERVHVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN6S/c1-2-15-9-5-14-6-10(16-9)17-11-7(13)3-4-8-12(11)19-20-18-8/h3-6H,2H2,1H3,(H2,15,16,17).
What are the key properties of 2-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-6-N-ethylpyrazine-2,6-diamine?
2-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-6-N-ethylpyrazine-2,6-diamine has a molecular weight of 306.78 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-6-N-ethylpyrazine-2,6-diamine is sourced from PubChem (CID 80842096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).