(2R,3S)-2-methyl-N-[6-(2-methyl-1,3-benzothiazol-5-yl)pyridazin-3-yl]-1-azabicyclo[2.2.2]octan-3-amine

C20H23N5S — CID 67492086

IUPAC(2R,3S)-2-methyl-N-[6-(2-methyl-1,3-benzothiazol-5-yl)pyridazin-3-yl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCc1nc2cc(-c3ccc(N[C@H]4C5CCN(CC5)[C@@H]4C)nn3)ccc2s1
InChIInChI=1S/C20H23N5S/c1-12-20(14-7-9-25(12)10-8-14)22-19-6-4-16(23-24-19)15-3-5-18-17(11-15)21-13(2)26-18/h3-6,11-12,14,20H,7-10H2,1-2H3,(H,22,24)/t12-,20-/m1/s1
InChIKeyAYFKJNPZISGJEA-MPBGBICISA-N
MW365.51 g/mol
LogP3.96
Rot. Bonds3

About (2R,3S)-2-methyl-N-[6-(2-methyl-1,3-benzothiazol-5-yl)pyridazin-3-yl]-1-azabicyclo[2.2.2]octan-3-amine

(2R,3S)-2-methyl-N-[6-(2-methyl-1,3-benzothiazol-5-yl)pyridazin-3-yl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 67492086) has the molecular formula C20H23N5S and a molecular weight of 365.51 g/mol. Its IUPAC name is (2R,3S)-2-methyl-N-[6-(2-methyl-1,3-benzothiazol-5-yl)pyridazin-3-yl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound Name(2R,3S)-2-methyl-N-[6-(2-methyl-1,3-benzothiazol-5-yl)pyridazin-3-yl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID67492086
Molecular FormulaC20H23N5S
Molecular Weight365.51 g/mol
Exact Mass365.17
IUPAC Name(2R,3S)-2-methyl-N-[6-(2-methyl-1,3-benzothiazol-5-yl)pyridazin-3-yl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCc1nc2cc(-c3ccc(N[C@H]4C5CCN(CC5)[C@@H]4C)nn3)ccc2s1
InChIInChI=1S/C20H23N5S/c1-12-20(14-7-9-25(12)10-8-14)22-19-6-4-16(23-24-19)15-3-5-18-17(11-15)21-13(2)26-18/h3-6,11-12,14,20H,7-10H2,1-2H3,(H,22,24)/t12-,20-/m1/s1
InChIKeyAYFKJNPZISGJEA-MPBGBICISA-N
XLogP3.96
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.51
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R,3S)-2-methyl-N-[6-(2-methyl-1,3-benzothiazol-5-yl)pyridazin-3-yl]-1-azabicyclo[2.2.2]octan-3-amine with MolForge

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Related Compounds

(2R,3S)-N-[6-(3,5-dimethylphenyl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
CID 67491864
(2R,3R)-N-[6-(furan-3-yl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
CID 91003209
(2R,3S)-2-methyl-N-[5-(3-methylphenyl)-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 67492165
2-methyl-5-(1-methylpyrazol-3-yl)-1,3-benzothiazole
CID 155914940
2-(2-methyl-1,3-benzothiazol-5-yl)pyrimidine-4,6-diamine
CID 21101301
4-(2-methyl-1,3-benzothiazol-5-yl)aniline
CID 59283005
(2R,3R)-N-[6-(3-methoxyphenyl)-3-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
CID 91154792
5-(3,5-dichlorophenyl)-2-methyl-1,3-benzothiazole
CID 143753373
6-(2-methyl-1,3-benzothiazol-5-yl)pyrimidine-2,4-diamine
CID 155910091
1-[4-(2-methyl-1,3-benzothiazol-5-yl)phenyl]ethanol
CID 155495690
2-methyl-N-[5-(1-methylindol-5-yl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine
CID 77301969
2-methyl-4-(2-methyl-1,3-benzothiazol-5-yl)phenol
CID 155918906

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-methyl-N-[6-(2-methyl-1,3-benzothiazol-5-yl)pyridazin-3-yl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of (2R,3S)-2-methyl-N-[6-(2-methyl-1,3-benzothiazol-5-yl)pyridazin-3-yl]-1-azabicyclo[2.2.2]octan-3-amine (CID 67492086) is (2R,3S)-2-methyl-N-[6-(2-methyl-1,3-benzothiazol-5-yl)pyridazin-3-yl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for (2R,3S)-2-methyl-N-[6-(2-methyl-1,3-benzothiazol-5-yl)pyridazin-3-yl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for (2R,3S)-2-methyl-N-[6-(2-methyl-1,3-benzothiazol-5-yl)pyridazin-3-yl]-1-azabicyclo[2.2.2]octan-3-amine is Cc1nc2cc(-c3ccc(N[C@H]4C5CCN(CC5)[C@@H]4C)nn3)ccc2s1.
What is the InChIKey of (2R,3S)-2-methyl-N-[6-(2-methyl-1,3-benzothiazol-5-yl)pyridazin-3-yl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is AYFKJNPZISGJEA-MPBGBICISA-N. The full InChI is InChI=1S/C20H23N5S/c1-12-20(14-7-9-25(12)10-8-14)22-19-6-4-16(23-24-19)15-3-5-18-17(11-15)21-13(2)26-18/h3-6,11-12,14,20H,7-10H2,1-2H3,(H,22,24)/t12-,20-/m1/s1.
What are the key properties of (2R,3S)-2-methyl-N-[6-(2-methyl-1,3-benzothiazol-5-yl)pyridazin-3-yl]-1-azabicyclo[2.2.2]octan-3-amine?
(2R,3S)-2-methyl-N-[6-(2-methyl-1,3-benzothiazol-5-yl)pyridazin-3-yl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 365.51 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-methyl-N-[6-(2-methyl-1,3-benzothiazol-5-yl)pyridazin-3-yl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 67492086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).