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

C17H23N3S — CID 79129229

IUPAC4-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzothiazol-2-amine
SMILESCc1cccc2sc(NC3CC4CCCC(C3)N4C)nc12
InChIInChI=1S/C17H23N3S/c1-11-5-3-8-15-16(11)19-17(21-15)18-12-9-13-6-4-7-14(10-12)20(13)2/h3,5,8,12-14H,4,6-7,9-10H2,1-2H3,(H,18,19)
InChIKeyLUQKPAPCRVWGHY-UHFFFAOYSA-N
MW301.46 g/mol
LogP4.03
Rot. Bonds2

About 4-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzothiazol-2-amine

4-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzothiazol-2-amine (PubChem CID 79129229) has the molecular formula C17H23N3S and a molecular weight of 301.46 g/mol. Its IUPAC name is 4-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name4-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzothiazol-2-amine
PubChem CID79129229
Molecular FormulaC17H23N3S
Molecular Weight301.46 g/mol
Exact Mass301.16
IUPAC Name4-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzothiazol-2-amine
SMILESCc1cccc2sc(NC3CC4CCCC(C3)N4C)nc12
InChIInChI=1S/C17H23N3S/c1-11-5-3-8-15-16(11)19-17(21-15)18-12-9-13-6-4-7-14(10-12)20(13)2/h3,5,8,12-14H,4,6-7,9-10H2,1-2H3,(H,18,19)
InChIKeyLUQKPAPCRVWGHY-UHFFFAOYSA-N
XLogP4.03
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzothiazol-2-amine?
The IUPAC name of 4-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzothiazol-2-amine (CID 79129229) is 4-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 4-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 4-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzothiazol-2-amine is Cc1cccc2sc(NC3CC4CCCC(C3)N4C)nc12.
What is the InChIKey of 4-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzothiazol-2-amine?
The InChIKey is LUQKPAPCRVWGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3S/c1-11-5-3-8-15-16(11)19-17(21-15)18-12-9-13-6-4-7-14(10-12)20(13)2/h3,5,8,12-14H,4,6-7,9-10H2,1-2H3,(H,18,19).
What are the key properties of 4-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzothiazol-2-amine?
4-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzothiazol-2-amine has a molecular weight of 301.46 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 79129229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).