4-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzonitrile

C20H20N3S+ — CID 9134848

IUPAC4-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(C[NH+]2CCCC[C@H]2c2nc3ccccc3s2)cc1
InChIInChI=1S/C20H19N3S/c21-13-15-8-10-16(11-9-15)14-23-12-4-3-6-18(23)20-22-17-5-1-2-7-19(17)24-20/h1-2,5,7-11,18H,3-4,6,12,14H2/p+1/t18-/m0/s1
InChIKeyGFUCZCRIFPMUEN-SFHVURJKSA-O
MW334.47 g/mol
LogP3.48
Rot. Bonds3

About 4-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzonitrile

4-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzonitrile (PubChem CID 9134848) has the molecular formula C20H20N3S+ and a molecular weight of 334.47 g/mol. Its IUPAC name is 4-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzonitrile
PubChem CID9134848
Molecular FormulaC20H20N3S+
Molecular Weight334.47 g/mol
Exact Mass334.14
IUPAC Name4-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(C[NH+]2CCCC[C@H]2c2nc3ccccc3s2)cc1
InChIInChI=1S/C20H19N3S/c21-13-15-8-10-16(11-9-15)14-23-12-4-3-6-18(23)20-22-17-5-1-2-7-19(17)24-20/h1-2,5,7-11,18H,3-4,6,12,14H2/p+1/t18-/m0/s1
InChIKeyGFUCZCRIFPMUEN-SFHVURJKSA-O
XLogP3.48
TPSA41.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2S)-1-[(4-nitrophenyl)methyl]piperidin-1-ium-2-yl]-1,3-benzothiazole
CID 9134855
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(4-cyanophenyl)acetamide
CID 9135254
2-[(2S)-1-(1,3-thiazol-4-ylmethyl)piperidin-1-ium-2-yl]-1,3-benzothiazole
CID 9360695
3-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]propane-1-sulfonate
CID 9135721
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 9135666
2-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole
CID 9135892
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-phenylacetamide
CID 9134917
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-piperidin-1-ylethanone
CID 9135312
2-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetyl]amino]-N-propan-2-ylacetamide
CID 9136034
(4-cyanophenyl)methyl 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 4783147
2-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-chloro-3H-quinazolin-4-one
CID 135751834
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-phenyl-N-prop-2-enylacetamide
CID 9135883

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzonitrile (CID 9134848) is 4-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzonitrile is N#Cc1ccc(C[NH+]2CCCC[C@H]2c2nc3ccccc3s2)cc1.
What is the InChIKey of 4-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzonitrile?
The InChIKey is GFUCZCRIFPMUEN-SFHVURJKSA-O. The full InChI is InChI=1S/C20H19N3S/c21-13-15-8-10-16(11-9-15)14-23-12-4-3-6-18(23)20-22-17-5-1-2-7-19(17)24-20/h1-2,5,7-11,18H,3-4,6,12,14H2/p+1/t18-/m0/s1.
What are the key properties of 4-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzonitrile?
4-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzonitrile has a molecular weight of 334.47 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]benzonitrile is sourced from PubChem (CID 9134848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).