2-N-(1,3-benzothiazol-6-yl)-6-N-ethylpyrazine-2,6-diamine

C13H13N5S — CID 107802020

IUPAC2-N-(1,3-benzothiazol-6-yl)-6-N-ethylpyrazine-2,6-diamine
SMILESCCNc1cncc(Nc2ccc3ncsc3c2)n1
InChIInChI=1S/C13H13N5S/c1-2-15-12-6-14-7-13(18-12)17-9-3-4-10-11(5-9)19-8-16-10/h3-8H,2H2,1H3,(H2,15,17,18)
InChIKeyKWPQMSHCMUXEFZ-UHFFFAOYSA-N
MW271.35 g/mol
LogP3.26
Rot. Bonds4

About 2-N-(1,3-benzothiazol-6-yl)-6-N-ethylpyrazine-2,6-diamine

2-N-(1,3-benzothiazol-6-yl)-6-N-ethylpyrazine-2,6-diamine (PubChem CID 107802020) has the molecular formula C13H13N5S and a molecular weight of 271.35 g/mol. Its IUPAC name is 2-N-(1,3-benzothiazol-6-yl)-6-N-ethylpyrazine-2,6-diamine.

Molecular Properties

Compound Name2-N-(1,3-benzothiazol-6-yl)-6-N-ethylpyrazine-2,6-diamine
PubChem CID107802020
Molecular FormulaC13H13N5S
Molecular Weight271.35 g/mol
Exact Mass271.09
IUPAC Name2-N-(1,3-benzothiazol-6-yl)-6-N-ethylpyrazine-2,6-diamine
SMILESCCNc1cncc(Nc2ccc3ncsc3c2)n1
InChIInChI=1S/C13H13N5S/c1-2-15-12-6-14-7-13(18-12)17-9-3-4-10-11(5-9)19-8-16-10/h3-8H,2H2,1H3,(H2,15,17,18)
InChIKeyKWPQMSHCMUXEFZ-UHFFFAOYSA-N
XLogP3.26
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-(1,3-benzothiazol-6-yl)-6-N-ethylpyrazine-2,6-diamine?
The IUPAC name of 2-N-(1,3-benzothiazol-6-yl)-6-N-ethylpyrazine-2,6-diamine (CID 107802020) is 2-N-(1,3-benzothiazol-6-yl)-6-N-ethylpyrazine-2,6-diamine.
What is the SMILES notation for 2-N-(1,3-benzothiazol-6-yl)-6-N-ethylpyrazine-2,6-diamine?
The canonical SMILES for 2-N-(1,3-benzothiazol-6-yl)-6-N-ethylpyrazine-2,6-diamine is CCNc1cncc(Nc2ccc3ncsc3c2)n1.
What is the InChIKey of 2-N-(1,3-benzothiazol-6-yl)-6-N-ethylpyrazine-2,6-diamine?
The InChIKey is KWPQMSHCMUXEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5S/c1-2-15-12-6-14-7-13(18-12)17-9-3-4-10-11(5-9)19-8-16-10/h3-8H,2H2,1H3,(H2,15,17,18).
What are the key properties of 2-N-(1,3-benzothiazol-6-yl)-6-N-ethylpyrazine-2,6-diamine?
2-N-(1,3-benzothiazol-6-yl)-6-N-ethylpyrazine-2,6-diamine has a molecular weight of 271.35 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,3-benzothiazol-6-yl)-6-N-ethylpyrazine-2,6-diamine is sourced from PubChem (CID 107802020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).