3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanenitrile

C14H15N3S — CID 26607611

IUPAC3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanenitrile
SMILESN#CCCN1CCC[C@@H]1c1nc2ccccc2s1
InChIInChI=1S/C14H15N3S/c15-8-4-10-17-9-3-6-12(17)14-16-11-5-1-2-7-13(11)18-14/h1-2,5,7,12H,3-4,6,9-10H2/t12-/m1/s1
InChIKeyLQCSBMDGLKBDCB-GFCCVEGCSA-N
MW257.36 g/mol
LogP3.35
Rot. Bonds3

About 3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanenitrile

3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanenitrile (PubChem CID 26607611) has the molecular formula C14H15N3S and a molecular weight of 257.36 g/mol. Its IUPAC name is 3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanenitrile
PubChem CID26607611
Molecular FormulaC14H15N3S
Molecular Weight257.36 g/mol
Exact Mass257.10
IUPAC Name3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanenitrile
SMILESN#CCCN1CCC[C@@H]1c1nc2ccccc2s1
InChIInChI=1S/C14H15N3S/c15-8-4-10-17-9-3-6-12(17)14-16-11-5-1-2-7-13(11)18-14/h1-2,5,7,12H,3-4,6,9-10H2/t12-/m1/s1
InChIKeyLQCSBMDGLKBDCB-GFCCVEGCSA-N
XLogP3.35
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]butan-1-ol
CID 110931453
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 78790074
1-(azepan-1-yl)-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone
CID 8893521
2-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]benzonitrile
CID 9135816
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 9135130
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-piperidin-1-ylethanone
CID 9135313
3-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]benzonitrile
CID 9135716
3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride
CID 120982273
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(4-cyanophenyl)acetamide
CID 9033786
methyl 2-[3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanoylamino]acetate
CID 95339244
2-[(2R)-1-[2-(2-fluorophenoxy)ethyl]piperidin-2-yl]-1,3-benzothiazole
CID 95567776
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 9135310

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanenitrile?
The IUPAC name of 3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanenitrile (CID 26607611) is 3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanenitrile?
The canonical SMILES for 3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanenitrile is N#CCCN1CCC[C@@H]1c1nc2ccccc2s1.
What is the InChIKey of 3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanenitrile?
The InChIKey is LQCSBMDGLKBDCB-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H15N3S/c15-8-4-10-17-9-3-6-12(17)14-16-11-5-1-2-7-13(11)18-14/h1-2,5,7,12H,3-4,6,9-10H2/t12-/m1/s1.
What are the key properties of 3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanenitrile?
3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanenitrile has a molecular weight of 257.36 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanenitrile is sourced from PubChem (CID 26607611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).