[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-(2-methylsulfanyl-4-pyridinyl)methanone

C19H22N2O2S — CID 111472354

IUPAC[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-(2-methylsulfanyl-4-pyridinyl)methanone
SMILESCSc1cc(C(=O)N2CCCC2CC(O)c2ccccc2)ccn1
InChIInChI=1S/C19H22N2O2S/c1-24-18-12-15(9-10-20-18)19(23)21-11-5-8-16(21)13-17(22)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,16-17,22H,5,8,11,13H2,1H3
InChIKeyBWSFVGSGLIOPQB-UHFFFAOYSA-N
MW342.46 g/mol
LogP3.53
Rot. Bonds5

About [2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-(2-methylsulfanyl-4-pyridinyl)methanone

[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-(2-methylsulfanyl-4-pyridinyl)methanone (PubChem CID 111472354) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is [2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-(2-methylsulfanyl-4-pyridinyl)methanone.

Molecular Properties

Compound Name[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-(2-methylsulfanyl-4-pyridinyl)methanone
PubChem CID111472354
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC Name[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-(2-methylsulfanyl-4-pyridinyl)methanone
SMILESCSc1cc(C(=O)N2CCCC2CC(O)c2ccccc2)ccn1
InChIInChI=1S/C19H22N2O2S/c1-24-18-12-15(9-10-20-18)19(23)21-11-5-8-16(21)13-17(22)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,16-17,22H,5,8,11,13H2,1H3
InChIKeyBWSFVGSGLIOPQB-UHFFFAOYSA-N
XLogP3.53
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-chloro-4-pyridinyl)-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]methanone
CID 97081158
[2-(dimethylamino)-4-pyridinyl]-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]methanone
CID 111472375
3-[(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidine-1-carbonyl]benzoic acid
CID 129415441
(3,5-difluorophenyl)-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]methanone
CID 111472321
(3-aminophenyl)-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119816945
[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-[3-(methoxymethyl)phenyl]methanone
CID 111472326
[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-(2,4,6-trifluorophenyl)methanone
CID 111472411
[(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]-(3-nitrophenyl)methanone
CID 96517884
[4-(aminomethyl)phenyl]-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]methanone
CID 125134428
(1,5-dimethylpyrazol-3-yl)-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]methanone
CID 111472339
(6-fluoro-2-pyridinyl)-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]methanone
CID 109389072
(2-ethyl-1H-imidazol-5-yl)-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]methanone
CID 111781389

Frequently Asked Questions

What is the IUPAC name of [2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-(2-methylsulfanyl-4-pyridinyl)methanone?
The IUPAC name of [2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-(2-methylsulfanyl-4-pyridinyl)methanone (CID 111472354) is [2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-(2-methylsulfanyl-4-pyridinyl)methanone.
What is the SMILES notation for [2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-(2-methylsulfanyl-4-pyridinyl)methanone?
The canonical SMILES for [2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-(2-methylsulfanyl-4-pyridinyl)methanone is CSc1cc(C(=O)N2CCCC2CC(O)c2ccccc2)ccn1.
What is the InChIKey of [2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-(2-methylsulfanyl-4-pyridinyl)methanone?
The InChIKey is BWSFVGSGLIOPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S/c1-24-18-12-15(9-10-20-18)19(23)21-11-5-8-16(21)13-17(22)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,16-17,22H,5,8,11,13H2,1H3.
What are the key properties of [2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-(2-methylsulfanyl-4-pyridinyl)methanone?
[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-(2-methylsulfanyl-4-pyridinyl)methanone has a molecular weight of 342.46 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-(2-methylsulfanyl-4-pyridinyl)methanone is sourced from PubChem (CID 111472354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).