2-(1,2-dihydropyridin-5-ylmethyl)-1-azabicyclo[2.2.2]octane;6-(6-methylpyridazin-3-yl)-1,3-benzothiazol-2-amine

C25H30N6S — CID 170567485

IUPAC2-(1,2-dihydropyridin-5-ylmethyl)-1-azabicyclo[2.2.2]octane;6-(6-methylpyridazin-3-yl)-1,3-benzothiazol-2-amine
SMILESC1=CC(CC2CC3CCN2CC3)=CNC1.Cc1ccc(-c2ccc3nc(N)sc3c2)nn1
InChIInChI=1S/C13H20N2.C12H10N4S/c1-2-12(10-14-5-1)9-13-8-11-3-6-15(13)7-4-11;1-7-2-4-9(16-15-7)8-3-5-10-11(6-8)17-12(13)14-10/h1-2,10-11,13-14H,3-9H2;2-6H,1H3,(H2,13,14)
InChIKeyMSJPBLJOKDJDAP-UHFFFAOYSA-N
MW446.62 g/mol
LogP4.55
Rot. Bonds3

About 2-(1,2-dihydropyridin-5-ylmethyl)-1-azabicyclo[2.2.2]octane;6-(6-methylpyridazin-3-yl)-1,3-benzothiazol-2-amine

2-(1,2-dihydropyridin-5-ylmethyl)-1-azabicyclo[2.2.2]octane;6-(6-methylpyridazin-3-yl)-1,3-benzothiazol-2-amine (PubChem CID 170567485) has the molecular formula C25H30N6S and a molecular weight of 446.62 g/mol. Its IUPAC name is 2-(1,2-dihydropyridin-5-ylmethyl)-1-azabicyclo[2.2.2]octane;6-(6-methylpyridazin-3-yl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name2-(1,2-dihydropyridin-5-ylmethyl)-1-azabicyclo[2.2.2]octane;6-(6-methylpyridazin-3-yl)-1,3-benzothiazol-2-amine
PubChem CID170567485
Molecular FormulaC25H30N6S
Molecular Weight446.62 g/mol
Exact Mass446.23
IUPAC Name2-(1,2-dihydropyridin-5-ylmethyl)-1-azabicyclo[2.2.2]octane;6-(6-methylpyridazin-3-yl)-1,3-benzothiazol-2-amine
SMILESC1=CC(CC2CC3CCN2CC3)=CNC1.Cc1ccc(-c2ccc3nc(N)sc3c2)nn1
InChIInChI=1S/C13H20N2.C12H10N4S/c1-2-12(10-14-5-1)9-13-8-11-3-6-15(13)7-4-11;1-7-2-4-9(16-15-7)8-3-5-10-11(6-8)17-12(13)14-10/h1-2,10-11,13-14H,3-9H2;2-6H,1H3,(H2,13,14)
InChIKeyMSJPBLJOKDJDAP-UHFFFAOYSA-N
XLogP4.55
TPSA79.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.62
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dihydropyridin-5-ylmethyl)-1-azabicyclo[2.2.2]octane;6-(6-methylpyridazin-3-yl)-1,3-benzothiazol-2-amine?
The IUPAC name of 2-(1,2-dihydropyridin-5-ylmethyl)-1-azabicyclo[2.2.2]octane;6-(6-methylpyridazin-3-yl)-1,3-benzothiazol-2-amine (CID 170567485) is 2-(1,2-dihydropyridin-5-ylmethyl)-1-azabicyclo[2.2.2]octane;6-(6-methylpyridazin-3-yl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 2-(1,2-dihydropyridin-5-ylmethyl)-1-azabicyclo[2.2.2]octane;6-(6-methylpyridazin-3-yl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 2-(1,2-dihydropyridin-5-ylmethyl)-1-azabicyclo[2.2.2]octane;6-(6-methylpyridazin-3-yl)-1,3-benzothiazol-2-amine is C1=CC(CC2CC3CCN2CC3)=CNC1.Cc1ccc(-c2ccc3nc(N)sc3c2)nn1.
What is the InChIKey of 2-(1,2-dihydropyridin-5-ylmethyl)-1-azabicyclo[2.2.2]octane;6-(6-methylpyridazin-3-yl)-1,3-benzothiazol-2-amine?
The InChIKey is MSJPBLJOKDJDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2.C12H10N4S/c1-2-12(10-14-5-1)9-13-8-11-3-6-15(13)7-4-11;1-7-2-4-9(16-15-7)8-3-5-10-11(6-8)17-12(13)14-10/h1-2,10-11,13-14H,3-9H2;2-6H,1H3,(H2,13,14).
What are the key properties of 2-(1,2-dihydropyridin-5-ylmethyl)-1-azabicyclo[2.2.2]octane;6-(6-methylpyridazin-3-yl)-1,3-benzothiazol-2-amine?
2-(1,2-dihydropyridin-5-ylmethyl)-1-azabicyclo[2.2.2]octane;6-(6-methylpyridazin-3-yl)-1,3-benzothiazol-2-amine has a molecular weight of 446.62 g/mol, XLogP of 4.55, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-dihydropyridin-5-ylmethyl)-1-azabicyclo[2.2.2]octane;6-(6-methylpyridazin-3-yl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 170567485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).