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

C20H19N3S — CID 9135816

IUPAC2-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1CN1CCCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C20H19N3S/c21-13-15-7-1-2-8-16(15)14-23-12-6-5-10-18(23)20-22-17-9-3-4-11-19(17)24-20/h1-4,7-9,11,18H,5-6,10,12,14H2/t18-/m0/s1
InChIKeyDMDFAWGKOJMUCT-SFHVURJKSA-N
MW333.46 g/mol
LogP4.90
Rot. Bonds3

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

2-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]benzonitrile (PubChem CID 9135816) has the molecular formula C20H19N3S and a molecular weight of 333.46 g/mol. Its IUPAC name is 2-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]benzonitrile
PubChem CID9135816
Molecular FormulaC20H19N3S
Molecular Weight333.46 g/mol
Exact Mass333.13
IUPAC Name2-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1CN1CCCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C20H19N3S/c21-13-15-7-1-2-8-16(15)14-23-12-6-5-10-18(23)20-22-17-9-3-4-11-19(17)24-20/h1-4,7-9,11,18H,5-6,10,12,14H2/t18-/m0/s1
InChIKeyDMDFAWGKOJMUCT-SFHVURJKSA-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

3-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]benzonitrile
CID 9135716
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)-1-(quinolin-8-ylmethyl)pyrrolidin-2-yl]-1,3-benzothiazole
CID 51485104
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)piperidin-1-yl]-N-(5-chloro-2-cyanophenyl)acetamide
CID 9135046
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]-1-(4-methylpiperidin-1-yl)ethanone
CID 9135310
2-[1-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]piperidin-2-yl]-1,3-benzothiazole
CID 86916384
2-[[(2R)-2-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methyl]benzonitrile
CID 129486880
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(2-chlorophenyl)methyl]acetamide
CID 9135061

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]benzonitrile (CID 9135816) is 2-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]benzonitrile is N#Cc1ccccc1CN1CCCC[C@H]1c1nc2ccccc2s1.
What is the InChIKey of 2-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]benzonitrile?
The InChIKey is DMDFAWGKOJMUCT-SFHVURJKSA-N. The full InChI is InChI=1S/C20H19N3S/c21-13-15-7-1-2-8-16(15)14-23-12-6-5-10-18(23)20-22-17-9-3-4-11-19(17)24-20/h1-4,7-9,11,18H,5-6,10,12,14H2/t18-/m0/s1.
What are the key properties of 2-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]benzonitrile?
2-[[(2S)-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 2-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 9135816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).