5-chloro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzothiazol-2-amine

C16H20ClN3S — CID 65470712

IUPAC5-chloro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzothiazol-2-amine
SMILESCN1C2CCCC1CC(Nc1nc3cc(Cl)ccc3s1)C2
InChIInChI=1S/C16H20ClN3S/c1-20-12-3-2-4-13(20)9-11(8-12)18-16-19-14-7-10(17)5-6-15(14)21-16/h5-7,11-13H,2-4,8-9H2,1H3,(H,18,19)
InChIKeyQHZHUSDYPWRFDM-UHFFFAOYSA-N
MW321.88 g/mol
LogP4.38
Rot. Bonds2

About 5-chloro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzothiazol-2-amine

5-chloro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzothiazol-2-amine (PubChem CID 65470712) has the molecular formula C16H20ClN3S and a molecular weight of 321.88 g/mol. Its IUPAC name is 5-chloro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name5-chloro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzothiazol-2-amine
PubChem CID65470712
Molecular FormulaC16H20ClN3S
Molecular Weight321.88 g/mol
Exact Mass321.11
IUPAC Name5-chloro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzothiazol-2-amine
SMILESCN1C2CCCC1CC(Nc1nc3cc(Cl)ccc3s1)C2
InChIInChI=1S/C16H20ClN3S/c1-20-12-3-2-4-13(20)9-11(8-12)18-16-19-14-7-10(17)5-6-15(14)21-16/h5-7,11-13H,2-4,8-9H2,1H3,(H,18,19)
InChIKeyQHZHUSDYPWRFDM-UHFFFAOYSA-N
XLogP4.38
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.88
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzothiazol-2-amine?
The IUPAC name of 5-chloro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzothiazol-2-amine (CID 65470712) is 5-chloro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 5-chloro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 5-chloro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzothiazol-2-amine is CN1C2CCCC1CC(Nc1nc3cc(Cl)ccc3s1)C2.
What is the InChIKey of 5-chloro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzothiazol-2-amine?
The InChIKey is QHZHUSDYPWRFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3S/c1-20-12-3-2-4-13(20)9-11(8-12)18-16-19-14-7-10(17)5-6-15(14)21-16/h5-7,11-13H,2-4,8-9H2,1H3,(H,18,19).
What are the key properties of 5-chloro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzothiazol-2-amine?
5-chloro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzothiazol-2-amine has a molecular weight of 321.88 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 65470712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).