2-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-5-methyl-1,3-benzothiazole

C16H20N2S — CID 79608654

IUPAC2-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-5-methyl-1,3-benzothiazole
SMILESCc1ccc2sc(CC3CC4CCC(C3)N4)nc2c1
InChIInChI=1S/C16H20N2S/c1-10-2-5-15-14(6-10)18-16(19-15)9-11-7-12-3-4-13(8-11)17-12/h2,5-6,11-13,17H,3-4,7-9H2,1H3
InChIKeyXVNDXTHSCAXZQQ-UHFFFAOYSA-N
MW272.42 g/mol
LogP3.68
Rot. Bonds2

About 2-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-5-methyl-1,3-benzothiazole

2-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-5-methyl-1,3-benzothiazole (PubChem CID 79608654) has the molecular formula C16H20N2S and a molecular weight of 272.42 g/mol. Its IUPAC name is 2-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-5-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-5-methyl-1,3-benzothiazole
PubChem CID79608654
Molecular FormulaC16H20N2S
Molecular Weight272.42 g/mol
Exact Mass272.13
IUPAC Name2-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-5-methyl-1,3-benzothiazole
SMILESCc1ccc2sc(CC3CC4CCC(C3)N4)nc2c1
InChIInChI=1S/C16H20N2S/c1-10-2-5-15-14(6-10)18-16(19-15)9-11-7-12-3-4-13(8-11)17-12/h2,5-6,11-13,17H,3-4,7-9H2,1H3
InChIKeyXVNDXTHSCAXZQQ-UHFFFAOYSA-N
XLogP3.68
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.42
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-5-methyl-1,3-benzothiazole?
The IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-5-methyl-1,3-benzothiazole (CID 79608654) is 2-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-5-methyl-1,3-benzothiazole.
What is the SMILES notation for 2-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-5-methyl-1,3-benzothiazole?
The canonical SMILES for 2-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-5-methyl-1,3-benzothiazole is Cc1ccc2sc(CC3CC4CCC(C3)N4)nc2c1.
What is the InChIKey of 2-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-5-methyl-1,3-benzothiazole?
The InChIKey is XVNDXTHSCAXZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2S/c1-10-2-5-15-14(6-10)18-16(19-15)9-11-7-12-3-4-13(8-11)17-12/h2,5-6,11-13,17H,3-4,7-9H2,1H3.
What are the key properties of 2-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-5-methyl-1,3-benzothiazole?
2-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-5-methyl-1,3-benzothiazole has a molecular weight of 272.42 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-5-methyl-1,3-benzothiazole is sourced from PubChem (CID 79608654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).