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

C14H14N2S — CID 104632299

IUPAC1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carbonitrile
SMILESN#CC1(Cc2nc3ccccc3s2)CCCC1
InChIInChI=1S/C14H14N2S/c15-10-14(7-3-4-8-14)9-13-16-11-5-1-2-6-12(11)17-13/h1-2,5-6H,3-4,7-9H2
InChIKeyWJOIWTOWVYPHQH-UHFFFAOYSA-N
MW242.35 g/mol
LogP3.92
Rot. Bonds2

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

1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carbonitrile (PubChem CID 104632299) has the molecular formula C14H14N2S and a molecular weight of 242.35 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carbonitrile
PubChem CID104632299
Molecular FormulaC14H14N2S
Molecular Weight242.35 g/mol
Exact Mass242.09
IUPAC Name1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carbonitrile
SMILESN#CC1(Cc2nc3ccccc3s2)CCCC1
InChIInChI=1S/C14H14N2S/c15-10-14(7-3-4-8-14)9-13-16-11-5-1-2-6-12(11)17-13/h1-2,5-6H,3-4,7-9H2
InChIKeyWJOIWTOWVYPHQH-UHFFFAOYSA-N
XLogP3.92
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.35
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carbonitrile
CID 113435213
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-(1,3-benzothiazol-2-ylmethyl)cyclopropyl]methanamine
CID 104631899
1,3-benzothiazol-2-ylmethyl 1-cyanocyclohexane-1-carboxylate
CID 60584037
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-benzothiophen-3-ylmethyl)cycloheptane-1-carbonitrile
CID 65389327
1-(1,3-benzothiazol-2-ylmethyl)-2-ethylcyclohexan-1-amine
CID 79819494
2-[(2-cyclopropylazepan-2-yl)methyl]-1,3-benzothiazole
CID 79826728

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carbonitrile?
The IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carbonitrile (CID 104632299) is 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carbonitrile.
What is the SMILES notation for 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carbonitrile?
The canonical SMILES for 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carbonitrile is N#CC1(Cc2nc3ccccc3s2)CCCC1.
What is the InChIKey of 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carbonitrile?
The InChIKey is WJOIWTOWVYPHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2S/c15-10-14(7-3-4-8-14)9-13-16-11-5-1-2-6-12(11)17-13/h1-2,5-6H,3-4,7-9H2.
What are the key properties of 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carbonitrile?
1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carbonitrile has a molecular weight of 242.35 g/mol, XLogP of 3.92, 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)cyclopentane-1-carbonitrile is sourced from PubChem (CID 104632299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).