2-[(R)-[(3S)-piperidin-3-yl]sulfinyl]-1,3-benzoxazole

C12H14N2O2S — CID 97166130

IUPAC2-[(R)-[(3S)-piperidin-3-yl]sulfinyl]-1,3-benzoxazole
SMILESO=[S@@](c1nc2ccccc2o1)[C@H]1CCCNC1
InChIInChI=1S/C12H14N2O2S/c15-17(9-4-3-7-13-8-9)12-14-10-5-1-2-6-11(10)16-12/h1-2,5-6,9,13H,3-4,7-8H2/t9-,17+/m0/s1
InChIKeyYALBSUWMVIBYKB-HUTHGQBESA-N
MW250.32 g/mol
LogP1.69
Rot. Bonds2

About 2-[(R)-[(3S)-piperidin-3-yl]sulfinyl]-1,3-benzoxazole

2-[(R)-[(3S)-piperidin-3-yl]sulfinyl]-1,3-benzoxazole (PubChem CID 97166130) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 2-[(R)-[(3S)-piperidin-3-yl]sulfinyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(R)-[(3S)-piperidin-3-yl]sulfinyl]-1,3-benzoxazole
PubChem CID97166130
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name2-[(R)-[(3S)-piperidin-3-yl]sulfinyl]-1,3-benzoxazole
SMILESO=[S@@](c1nc2ccccc2o1)[C@H]1CCCNC1
InChIInChI=1S/C12H14N2O2S/c15-17(9-4-3-7-13-8-9)12-14-10-5-1-2-6-11(10)16-12/h1-2,5-6,9,13H,3-4,7-8H2/t9-,17+/m0/s1
InChIKeyYALBSUWMVIBYKB-HUTHGQBESA-N
XLogP1.69
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-piperidin-3-ylsulfinyl-1,3-benzoxazole
CID 71645989
2-[(S)-[(3S)-piperidin-3-yl]sulfinyl]quinoxaline
CID 97166109
2-piperidin-3-ylsulfinyl-1,3-benzothiazole;hydrochloride
CID 71645990
2-piperidin-3-ylsulfinylpyridine;hydrochloride
CID 71645974
2-[(S)-[(3S)-piperidin-3-yl]sulfinyl]pyrimidine
CID 97166117
4-[(S)-[(3R)-piperidin-3-yl]sulfinyl]pyridine
CID 97166103
2-[[(3R)-piperidin-3-yl]methoxy]-1,3-benzoxazole
CID 94407294
4-methyl-2-piperidin-3-ylsulfinylpyrimidine
CID 71638991
2-pyrrolidin-3-ylsulfinyl-1H-benzimidazole;hydrochloride
CID 71646008
tert-butyl 4-(1,3-benzoxazol-2-ylsulfinyl)piperidine-1-carboxylate
CID 71630000
N-(1-piperidin-3-ylethyl)-1,3-benzoxazol-2-amine
CID 62046745
2-(2-piperidin-3-ylpropyl)-1,3-benzoxazole
CID 81046144

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-[(3S)-piperidin-3-yl]sulfinyl]-1,3-benzoxazole?
The IUPAC name of 2-[(R)-[(3S)-piperidin-3-yl]sulfinyl]-1,3-benzoxazole (CID 97166130) is 2-[(R)-[(3S)-piperidin-3-yl]sulfinyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[(R)-[(3S)-piperidin-3-yl]sulfinyl]-1,3-benzoxazole?
The canonical SMILES for 2-[(R)-[(3S)-piperidin-3-yl]sulfinyl]-1,3-benzoxazole is O=[S@@](c1nc2ccccc2o1)[C@H]1CCCNC1.
What is the InChIKey of 2-[(R)-[(3S)-piperidin-3-yl]sulfinyl]-1,3-benzoxazole?
The InChIKey is YALBSUWMVIBYKB-HUTHGQBESA-N. The full InChI is InChI=1S/C12H14N2O2S/c15-17(9-4-3-7-13-8-9)12-14-10-5-1-2-6-11(10)16-12/h1-2,5-6,9,13H,3-4,7-8H2/t9-,17+/m0/s1.
What are the key properties of 2-[(R)-[(3S)-piperidin-3-yl]sulfinyl]-1,3-benzoxazole?
2-[(R)-[(3S)-piperidin-3-yl]sulfinyl]-1,3-benzoxazole has a molecular weight of 250.32 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-[(3S)-piperidin-3-yl]sulfinyl]-1,3-benzoxazole is sourced from PubChem (CID 97166130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).