3-[[2,1-benzothiazol-3-yl(methyl)amino]methyl]cyclobutan-1-ol

C13H16N2OS — CID 66355737

IUPAC3-[[2,1-benzothiazol-3-yl(methyl)amino]methyl]cyclobutan-1-ol
SMILESCN(CC1CC(O)C1)c1snc2ccccc12
InChIInChI=1S/C13H16N2OS/c1-15(8-9-6-10(16)7-9)13-11-4-2-3-5-12(11)14-17-13/h2-5,9-10,16H,6-8H2,1H3
InChIKeyBVDLSZDUAFZGAN-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.50
Rot. Bonds3

About 3-[[2,1-benzothiazol-3-yl(methyl)amino]methyl]cyclobutan-1-ol

3-[[2,1-benzothiazol-3-yl(methyl)amino]methyl]cyclobutan-1-ol (PubChem CID 66355737) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 3-[[2,1-benzothiazol-3-yl(methyl)amino]methyl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[[2,1-benzothiazol-3-yl(methyl)amino]methyl]cyclobutan-1-ol
PubChem CID66355737
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name3-[[2,1-benzothiazol-3-yl(methyl)amino]methyl]cyclobutan-1-ol
SMILESCN(CC1CC(O)C1)c1snc2ccccc12
InChIInChI=1S/C13H16N2OS/c1-15(8-9-6-10(16)7-9)13-11-4-2-3-5-12(11)14-17-13/h2-5,9-10,16H,6-8H2,1H3
InChIKeyBVDLSZDUAFZGAN-UHFFFAOYSA-N
XLogP2.50
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[2,1-benzothiazol-3-yl(methyl)amino]methyl]cyclobutan-1-ol?
The IUPAC name of 3-[[2,1-benzothiazol-3-yl(methyl)amino]methyl]cyclobutan-1-ol (CID 66355737) is 3-[[2,1-benzothiazol-3-yl(methyl)amino]methyl]cyclobutan-1-ol.
What is the SMILES notation for 3-[[2,1-benzothiazol-3-yl(methyl)amino]methyl]cyclobutan-1-ol?
The canonical SMILES for 3-[[2,1-benzothiazol-3-yl(methyl)amino]methyl]cyclobutan-1-ol is CN(CC1CC(O)C1)c1snc2ccccc12.
What is the InChIKey of 3-[[2,1-benzothiazol-3-yl(methyl)amino]methyl]cyclobutan-1-ol?
The InChIKey is BVDLSZDUAFZGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-15(8-9-6-10(16)7-9)13-11-4-2-3-5-12(11)14-17-13/h2-5,9-10,16H,6-8H2,1H3.
What are the key properties of 3-[[2,1-benzothiazol-3-yl(methyl)amino]methyl]cyclobutan-1-ol?
3-[[2,1-benzothiazol-3-yl(methyl)amino]methyl]cyclobutan-1-ol has a molecular weight of 248.35 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,1-benzothiazol-3-yl(methyl)amino]methyl]cyclobutan-1-ol is sourced from PubChem (CID 66355737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).