(2R)-3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylpropanenitrile

C16H19N3S — CID 8652238

IUPAC(2R)-3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylpropanenitrile
SMILESC[C@@H](C#N)CN1CCC[C@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C16H19N3S/c1-12(9-17)10-19-8-4-5-13(11-19)16-18-14-6-2-3-7-15(14)20-16/h2-3,6-7,12-13H,4-5,8,10-11H2,1H3/t12-,13-/m0/s1
InChIKeyCXSMPXJZFNXEIT-STQMWFEESA-N
MW285.42 g/mol
LogP3.64
Rot. Bonds3

About (2R)-3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylpropanenitrile

(2R)-3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylpropanenitrile (PubChem CID 8652238) has the molecular formula C16H19N3S and a molecular weight of 285.42 g/mol. Its IUPAC name is (2R)-3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name(2R)-3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylpropanenitrile
PubChem CID8652238
Molecular FormulaC16H19N3S
Molecular Weight285.42 g/mol
Exact Mass285.13
IUPAC Name(2R)-3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylpropanenitrile
SMILESC[C@@H](C#N)CN1CCC[C@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C16H19N3S/c1-12(9-17)10-19-8-4-5-13(11-19)16-18-14-6-2-3-7-15(14)20-16/h2-3,6-7,12-13H,4-5,8,10-11H2,1H3/t12-,13-/m0/s1
InChIKeyCXSMPXJZFNXEIT-STQMWFEESA-N
XLogP3.64
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.42
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3R)-1-benzylpiperidin-3-yl]-1,3-benzothiazole
CID 9388635
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-methylbutyl)acetamide
CID 9389521
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(2S)-5-methylhexan-2-yl]acetamide
CID 8680278
2-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione
CID 9388649
1-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4,6-dimethyl-2-sulfanylidenepyridine-3-carbonitrile
CID 9170807
2-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-benzoxazole
CID 9348821
2-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-benzoxazole
CID 9348819
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone
CID 9233059
(2R)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylpropan-1-one
CID 39713582
2-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-1,3-benzothiazole
CID 9388228
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 9389557
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pentane-1,4-dione
CID 9235219

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylpropanenitrile?
The IUPAC name of (2R)-3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylpropanenitrile (CID 8652238) is (2R)-3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylpropanenitrile.
What is the SMILES notation for (2R)-3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylpropanenitrile?
The canonical SMILES for (2R)-3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylpropanenitrile is C[C@@H](C#N)CN1CCC[C@H](c2nc3ccccc3s2)C1.
What is the InChIKey of (2R)-3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylpropanenitrile?
The InChIKey is CXSMPXJZFNXEIT-STQMWFEESA-N. The full InChI is InChI=1S/C16H19N3S/c1-12(9-17)10-19-8-4-5-13(11-19)16-18-14-6-2-3-7-15(14)20-16/h2-3,6-7,12-13H,4-5,8,10-11H2,1H3/t12-,13-/m0/s1.
What are the key properties of (2R)-3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylpropanenitrile?
(2R)-3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylpropanenitrile has a molecular weight of 285.42 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylpropanenitrile is sourced from PubChem (CID 8652238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).