2-(1,3-benzothiazol-2-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile

C15H14N2OS — CID 104632305

IUPAC2-(1,3-benzothiazol-2-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
SMILESN#CC1(Cc2nc3ccccc3s2)CC2CCC1O2
InChIInChI=1S/C15H14N2OS/c16-9-15(7-10-5-6-13(15)18-10)8-14-17-11-3-1-2-4-12(11)19-14/h1-4,10,13H,5-8H2
InChIKeyBWUCWVXHJXJVRL-UHFFFAOYSA-N
MW270.36 g/mol
LogP3.30
Rot. Bonds2

About 2-(1,3-benzothiazol-2-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile

2-(1,3-benzothiazol-2-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile (PubChem CID 104632305) has the molecular formula C15H14N2OS and a molecular weight of 270.36 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
PubChem CID104632305
Molecular FormulaC15H14N2OS
Molecular Weight270.36 g/mol
Exact Mass270.08
IUPAC Name2-(1,3-benzothiazol-2-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
SMILESN#CC1(Cc2nc3ccccc3s2)CC2CCC1O2
InChIInChI=1S/C15H14N2OS/c16-9-15(7-10-5-6-13(15)18-10)8-14-17-11-3-1-2-4-12(11)19-14/h1-4,10,13H,5-8H2
InChIKeyBWUCWVXHJXJVRL-UHFFFAOYSA-N
XLogP3.30
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(1,3-benzothiazol-2-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carbonitrile
CID 104632299
4-(1,3-benzothiazol-2-ylmethyl)oxane-4-carbonitrile
CID 104632304
1-(1,3-benzothiazol-2-ylmethyl)-3-methylcyclohexane-1-carbonitrile
CID 104632302
1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carbonitrile
CID 113435213
3-(1,3-benzothiazol-2-ylmethyl)-3-methylcyclopentan-1-ol
CID 116539918
2-[(4-nitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
CID 65395644
1-(1,3-benzothiazol-2-ylmethyl)-3-methylcyclobutan-1-ol
CID 103564355
2-[(1-methyltriazol-4-yl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
CID 107057311
1-(1,3-benzothiazol-2-ylmethyl)-4-methylcyclohexan-1-ol
CID 79818993
3-(1,3-benzothiazol-2-yl)-2,2-dimethylpropanenitrile
CID 104632298
[1-(1,3-benzothiazol-2-ylmethyl)cyclopropyl]methanamine
CID 104631899
N-[[4-(1,3-benzothiazol-2-ylmethyl)oxan-4-yl]methyl]cyclopropanamine
CID 104631888

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The IUPAC name of 2-(1,3-benzothiazol-2-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile (CID 104632305) is 2-(1,3-benzothiazol-2-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile is N#CC1(Cc2nc3ccccc3s2)CC2CCC1O2.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The InChIKey is BWUCWVXHJXJVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2OS/c16-9-15(7-10-5-6-13(15)18-10)8-14-17-11-3-1-2-4-12(11)19-14/h1-4,10,13H,5-8H2.
What are the key properties of 2-(1,3-benzothiazol-2-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
2-(1,3-benzothiazol-2-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile has a molecular weight of 270.36 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile is sourced from PubChem (CID 104632305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).