3-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]benzonitrile

C20H19N3S — CID 9135716

IUPAC3-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCCC[C@@H]2c2nc3ccccc3s2)c1
InChIInChI=1S/C20H19N3S/c21-13-15-6-5-7-16(12-15)14-23-11-4-3-9-18(23)20-22-17-8-1-2-10-19(17)24-20/h1-2,5-8,10,12,18H,3-4,9,11,14H2/t18-/m1/s1
InChIKeyYQFRVONYPFWYRL-GOSISDBHSA-N
MW333.46 g/mol
LogP4.90
Rot. Bonds3

About 3-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]benzonitrile

3-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]benzonitrile (PubChem CID 9135716) has the molecular formula C20H19N3S and a molecular weight of 333.46 g/mol. Its IUPAC name is 3-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]benzonitrile
PubChem CID9135716
Molecular FormulaC20H19N3S
Molecular Weight333.46 g/mol
Exact Mass333.13
IUPAC Name3-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCCC[C@@H]2c2nc3ccccc3s2)c1
InChIInChI=1S/C20H19N3S/c21-13-15-6-5-7-16(12-15)14-23-11-4-3-9-18(23)20-22-17-8-1-2-10-19(17)24-20/h1-2,5-8,10,12,18H,3-4,9,11,14H2/t18-/m1/s1
InChIKeyYQFRVONYPFWYRL-GOSISDBHSA-N
XLogP4.90
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]benzonitrile
CID 9135816
3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanenitrile
CID 26607611
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
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 78790074
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(4-cyanophenyl)acetamide
CID 9033786
1-(azepan-1-yl)-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone
CID 8893521
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-benzylacetamide
CID 9134923
2-[1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidin-2-yl]-1,3-benzothiazole
CID 43054216
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 9135310
2-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole
CID 9135893
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 9135630

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]benzonitrile (CID 9135716) is 3-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]benzonitrile is N#Cc1cccc(CN2CCCC[C@@H]2c2nc3ccccc3s2)c1.
What is the InChIKey of 3-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]benzonitrile?
The InChIKey is YQFRVONYPFWYRL-GOSISDBHSA-N. The full InChI is InChI=1S/C20H19N3S/c21-13-15-6-5-7-16(12-15)14-23-11-4-3-9-18(23)20-22-17-8-1-2-10-19(17)24-20/h1-2,5-8,10,12,18H,3-4,9,11,14H2/t18-/m1/s1.
What are the key properties of 3-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]benzonitrile?
3-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]benzonitrile has a molecular weight of 333.46 g/mol, XLogP of 4.90, 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)piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 9135716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).