3-(azepan-1-yl)-2,1-benzothiazole

C13H16N2S — CID 51133929

IUPAC3-(azepan-1-yl)-2,1-benzothiazole
SMILESc1ccc2c(N3CCCCCC3)snc2c1
InChIInChI=1S/C13H16N2S/c1-2-6-10-15(9-5-1)13-11-7-3-4-8-12(11)14-16-13/h3-4,7-8H,1-2,5-6,9-10H2
InChIKeyWGMASJUGLDJBAH-UHFFFAOYSA-N
MW232.35 g/mol
LogP3.68
Rot. Bonds1

About 3-(azepan-1-yl)-2,1-benzothiazole

3-(azepan-1-yl)-2,1-benzothiazole (PubChem CID 51133929) has the molecular formula C13H16N2S and a molecular weight of 232.35 g/mol. Its IUPAC name is 3-(azepan-1-yl)-2,1-benzothiazole.

Molecular Properties

Compound Name3-(azepan-1-yl)-2,1-benzothiazole
PubChem CID51133929
Molecular FormulaC13H16N2S
Molecular Weight232.35 g/mol
Exact Mass232.10
IUPAC Name3-(azepan-1-yl)-2,1-benzothiazole
SMILESc1ccc2c(N3CCCCCC3)snc2c1
InChIInChI=1S/C13H16N2S/c1-2-6-10-15(9-5-1)13-11-7-3-4-8-12(11)14-16-13/h3-4,7-8H,1-2,5-6,9-10H2
InChIKeyWGMASJUGLDJBAH-UHFFFAOYSA-N
XLogP3.68
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-2,1-benzothiazole?
The IUPAC name of 3-(azepan-1-yl)-2,1-benzothiazole (CID 51133929) is 3-(azepan-1-yl)-2,1-benzothiazole.
What is the SMILES notation for 3-(azepan-1-yl)-2,1-benzothiazole?
The canonical SMILES for 3-(azepan-1-yl)-2,1-benzothiazole is c1ccc2c(N3CCCCCC3)snc2c1.
What is the InChIKey of 3-(azepan-1-yl)-2,1-benzothiazole?
The InChIKey is WGMASJUGLDJBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S/c1-2-6-10-15(9-5-1)13-11-7-3-4-8-12(11)14-16-13/h3-4,7-8H,1-2,5-6,9-10H2.
What are the key properties of 3-(azepan-1-yl)-2,1-benzothiazole?
3-(azepan-1-yl)-2,1-benzothiazole has a molecular weight of 232.35 g/mol, XLogP of 3.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-2,1-benzothiazole is sourced from PubChem (CID 51133929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).