1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carbonitrile

C15H16N2S — CID 113435213

IUPAC1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carbonitrile
SMILESN#CC1(Cc2nc3ccccc3s2)CCCCC1
InChIInChI=1S/C15H16N2S/c16-11-15(8-4-1-5-9-15)10-14-17-12-6-2-3-7-13(12)18-14/h2-3,6-7H,1,4-5,8-10H2
InChIKeyVPUHYNAPCVKJGP-UHFFFAOYSA-N
MW256.37 g/mol
LogP4.31
Rot. Bonds2

About 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carbonitrile

1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carbonitrile (PubChem CID 113435213) has the molecular formula C15H16N2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carbonitrile
PubChem CID113435213
Molecular FormulaC15H16N2S
Molecular Weight256.37 g/mol
Exact Mass256.10
IUPAC Name1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carbonitrile
SMILESN#CC1(Cc2nc3ccccc3s2)CCCCC1
InChIInChI=1S/C15H16N2S/c16-11-15(8-4-1-5-9-15)10-14-17-12-6-2-3-7-13(12)18-14/h2-3,6-7H,1,4-5,8-10H2
InChIKeyVPUHYNAPCVKJGP-UHFFFAOYSA-N
XLogP4.31
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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)cycloheptane-1-carboxylic acid
CID 43470940
1,3-benzothiazol-2-ylmethyl 1-cyanocyclohexane-1-carboxylate
CID 60584037
[1-(1,3-benzothiazol-2-ylmethyl)cyclopropyl]methanamine
CID 104631899
1-(1-benzothiophen-3-ylmethyl)cycloheptane-1-carbonitrile
CID 65389327
2-[(2-cyclopropylazepan-2-yl)methyl]-1,3-benzothiazole
CID 79826728
2-(1,3-benzothiazol-2-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
CID 104632305
1-[(1,3-benzothiazol-2-ylmethylamino)methyl]cyclopentan-1-ol
CID 65111068
4-(1,3-benzothiazol-2-ylmethyl)piperidin-4-ol
CID 79818430
1-(1,3-benzothiazol-2-ylmethyl)-2-ethylcyclohexan-1-amine
CID 79819494

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carbonitrile?
The IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carbonitrile (CID 113435213) is 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carbonitrile is N#CC1(Cc2nc3ccccc3s2)CCCCC1.
What is the InChIKey of 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carbonitrile?
The InChIKey is VPUHYNAPCVKJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2S/c16-11-15(8-4-1-5-9-15)10-14-17-12-6-2-3-7-13(12)18-14/h2-3,6-7H,1,4-5,8-10H2.
What are the key properties of 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carbonitrile?
1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carbonitrile has a molecular weight of 256.37 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 113435213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).