methyl 6-[[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-methylamino]pyridine-2-carboxylate

C19H16N6O2S — CID 155592694

IUPACmethyl 6-[[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-methylamino]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(N(C)c2ccc(Nc3nc4ccccc4s3)nn2)n1
InChIInChI=1S/C19H16N6O2S/c1-25(16-9-5-7-13(20-16)18(26)27-2)17-11-10-15(23-24-17)22-19-21-12-6-3-4-8-14(12)28-19/h3-11H,1-2H3,(H,21,22,23)
InChIKeyLYSCJDJHMQJOCW-UHFFFAOYSA-N
MW392.44 g/mol
LogP3.78
Rot. Bonds5

About methyl 6-[[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-methylamino]pyridine-2-carboxylate

methyl 6-[[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-methylamino]pyridine-2-carboxylate (PubChem CID 155592694) has the molecular formula C19H16N6O2S and a molecular weight of 392.44 g/mol. Its IUPAC name is methyl 6-[[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-methylamino]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-methylamino]pyridine-2-carboxylate
PubChem CID155592694
Molecular FormulaC19H16N6O2S
Molecular Weight392.44 g/mol
Exact Mass392.11
IUPAC Namemethyl 6-[[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-methylamino]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(N(C)c2ccc(Nc3nc4ccccc4s3)nn2)n1
InChIInChI=1S/C19H16N6O2S/c1-25(16-9-5-7-13(20-16)18(26)27-2)17-11-10-15(23-24-17)22-19-21-12-6-3-4-8-14(12)28-19/h3-11H,1-2H3,(H,21,22,23)
InChIKeyLYSCJDJHMQJOCW-UHFFFAOYSA-N
XLogP3.78
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-methylamino]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-methylamino]pyridine-2-carboxylate (CID 155592694) is methyl 6-[[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-methylamino]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-methylamino]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-methylamino]pyridine-2-carboxylate is COC(=O)c1cccc(N(C)c2ccc(Nc3nc4ccccc4s3)nn2)n1.
What is the InChIKey of methyl 6-[[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-methylamino]pyridine-2-carboxylate?
The InChIKey is LYSCJDJHMQJOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O2S/c1-25(16-9-5-7-13(20-16)18(26)27-2)17-11-10-15(23-24-17)22-19-21-12-6-3-4-8-14(12)28-19/h3-11H,1-2H3,(H,21,22,23).
What are the key properties of methyl 6-[[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-methylamino]pyridine-2-carboxylate?
methyl 6-[[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-methylamino]pyridine-2-carboxylate has a molecular weight of 392.44 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]-methylamino]pyridine-2-carboxylate is sourced from PubChem (CID 155592694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).