(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-[4-(pyridin-2-ylsulfanylmethyl)phenyl]methanone

C20H24N2O2S — CID 70776071

IUPAC(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-[4-(pyridin-2-ylsulfanylmethyl)phenyl]methanone
SMILESCC1(C)CN(C(=O)c2ccc(CSc3ccccn3)cc2)CC1(C)O
InChIInChI=1S/C20H24N2O2S/c1-19(2)13-22(14-20(19,3)24)18(23)16-9-7-15(8-10-16)12-25-17-6-4-5-11-21-17/h4-11,24H,12-14H2,1-3H3
InChIKeyCYILBDJMTSZMPY-UHFFFAOYSA-N
MW356.49 g/mol
LogP3.61
Rot. Bonds4

About (3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-[4-(pyridin-2-ylsulfanylmethyl)phenyl]methanone

(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-[4-(pyridin-2-ylsulfanylmethyl)phenyl]methanone (PubChem CID 70776071) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is (3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-[4-(pyridin-2-ylsulfanylmethyl)phenyl]methanone.

Molecular Properties

Compound Name(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-[4-(pyridin-2-ylsulfanylmethyl)phenyl]methanone
PubChem CID70776071
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC Name(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-[4-(pyridin-2-ylsulfanylmethyl)phenyl]methanone
SMILESCC1(C)CN(C(=O)c2ccc(CSc3ccccn3)cc2)CC1(C)O
InChIInChI=1S/C20H24N2O2S/c1-19(2)13-22(14-20(19,3)24)18(23)16-9-7-15(8-10-16)12-25-17-6-4-5-11-21-17/h4-11,24H,12-14H2,1-3H3
InChIKeyCYILBDJMTSZMPY-UHFFFAOYSA-N
XLogP3.61
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethyl-1-methyl-4-[4-(pyridin-2-ylsulfanylmethyl)benzoyl]piperazin-2-one
CID 50948918
[4-(oxan-4-yl)piperazin-1-yl]-[4-(pyridin-2-ylsulfanylmethyl)phenyl]methanone
CID 131913034
2-[4-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]phenoxy]acetamide
CID 72852968
[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 72922431
(2S,4S)-1-methyl-4-[[4-(pyridin-2-ylsulfanylmethyl)benzoyl]amino]pyrrolidine-2-carboxylic acid
CID 118780572
3-methyl-1-[4-(phenylsulfanylmethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 119256669
[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-[4-(pyridin-2-ylsulfanylmethyl)phenyl]methanone
CID 131936197
N-(5-chloro-2-methylphenyl)-4-(pyridin-2-ylsulfanylmethyl)benzamide
CID 980324
[4-(pyridin-2-ylsulfanylmethyl)phenyl]boronic acid
CID 54969034
(4-methylpiperazin-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone
CID 3692173
[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-(2-pyridin-2-ylpyrimidin-5-yl)methanone
CID 70773299
N-[2-[(2-methylimidazol-1-yl)methyl]phenyl]-4-(pyridin-2-ylsulfanylmethyl)benzamide
CID 131940335

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-[4-(pyridin-2-ylsulfanylmethyl)phenyl]methanone?
The IUPAC name of (3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-[4-(pyridin-2-ylsulfanylmethyl)phenyl]methanone (CID 70776071) is (3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-[4-(pyridin-2-ylsulfanylmethyl)phenyl]methanone.
What is the SMILES notation for (3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-[4-(pyridin-2-ylsulfanylmethyl)phenyl]methanone?
The canonical SMILES for (3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-[4-(pyridin-2-ylsulfanylmethyl)phenyl]methanone is CC1(C)CN(C(=O)c2ccc(CSc3ccccn3)cc2)CC1(C)O.
What is the InChIKey of (3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-[4-(pyridin-2-ylsulfanylmethyl)phenyl]methanone?
The InChIKey is CYILBDJMTSZMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-19(2)13-22(14-20(19,3)24)18(23)16-9-7-15(8-10-16)12-25-17-6-4-5-11-21-17/h4-11,24H,12-14H2,1-3H3.
What are the key properties of (3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-[4-(pyridin-2-ylsulfanylmethyl)phenyl]methanone?
(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-[4-(pyridin-2-ylsulfanylmethyl)phenyl]methanone has a molecular weight of 356.49 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-[4-(pyridin-2-ylsulfanylmethyl)phenyl]methanone is sourced from PubChem (CID 70776071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).