[4-(2-hydroxyethyl)piperazin-1-yl]-[4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyrrolidin-2-yl]methanone

C20H31N3O3S — CID 67612521

IUPAC[4-(2-hydroxyethyl)piperazin-1-yl]-[4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyrrolidin-2-yl]methanone
SMILESCOc1ccc(CSC2CC(C(=O)N3CCN(CCO)CC3)N(C)C2)cc1
InChIInChI=1S/C20H31N3O3S/c1-21-14-18(27-15-16-3-5-17(26-2)6-4-16)13-19(21)20(25)23-9-7-22(8-10-23)11-12-24/h3-6,18-19,24H,7-15H2,1-2H3
InChIKeyYIWAEGBXICRYIK-UHFFFAOYSA-N
MW393.55 g/mol
LogP1.14
Rot. Bonds7

About [4-(2-hydroxyethyl)piperazin-1-yl]-[4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyrrolidin-2-yl]methanone

[4-(2-hydroxyethyl)piperazin-1-yl]-[4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyrrolidin-2-yl]methanone (PubChem CID 67612521) has the molecular formula C20H31N3O3S and a molecular weight of 393.55 g/mol. Its IUPAC name is [4-(2-hydroxyethyl)piperazin-1-yl]-[4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name[4-(2-hydroxyethyl)piperazin-1-yl]-[4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyrrolidin-2-yl]methanone
PubChem CID67612521
Molecular FormulaC20H31N3O3S
Molecular Weight393.55 g/mol
Exact Mass393.21
IUPAC Name[4-(2-hydroxyethyl)piperazin-1-yl]-[4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyrrolidin-2-yl]methanone
SMILESCOc1ccc(CSC2CC(C(=O)N3CCN(CCO)CC3)N(C)C2)cc1
InChIInChI=1S/C20H31N3O3S/c1-21-14-18(27-15-16-3-5-17(26-2)6-4-16)13-19(21)20(25)23-9-7-22(8-10-23)11-12-24/h3-6,18-19,24H,7-15H2,1-2H3
InChIKeyYIWAEGBXICRYIK-UHFFFAOYSA-N
XLogP1.14
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-nitrophenyl)methyl 4-[(2S,4S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 10626012
1-(2-hydroxyethyl)-4-[(4-methoxyphenyl)methylsulfanyl]-N-methylpyrrolidine-2-carboxamide
CID 14880305
(4-nitrophenyl)methyl 2-amino-2-[(3S)-1-[(2S,4S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]acetate
CID 67589284
1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone
CID 43393323
2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]-2-oxoacetamide
CID 108508178
(2S,4R)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-2-carboxylic acid
CID 138720589
tert-butyl (2S,4S)-2-(dimethylcarbamoyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
CID 57063871
1-O-tert-butyl 2-O-ethyl 4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1,2-dicarboxylate
CID 19978617
N-[2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]-4-methoxybenzamide
CID 2193293
(4-nitrophenyl)methyl (2S,4S)-2-[3-(hydroxymethyl)piperazine-1-carbonyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
CID 57158023
methyl (2S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 91711176
2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(4-methoxyphenyl)ethanone
CID 62025523

Frequently Asked Questions

What is the IUPAC name of [4-(2-hydroxyethyl)piperazin-1-yl]-[4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyrrolidin-2-yl]methanone?
The IUPAC name of [4-(2-hydroxyethyl)piperazin-1-yl]-[4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyrrolidin-2-yl]methanone (CID 67612521) is [4-(2-hydroxyethyl)piperazin-1-yl]-[4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyrrolidin-2-yl]methanone.
What is the SMILES notation for [4-(2-hydroxyethyl)piperazin-1-yl]-[4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyrrolidin-2-yl]methanone?
The canonical SMILES for [4-(2-hydroxyethyl)piperazin-1-yl]-[4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyrrolidin-2-yl]methanone is COc1ccc(CSC2CC(C(=O)N3CCN(CCO)CC3)N(C)C2)cc1.
What is the InChIKey of [4-(2-hydroxyethyl)piperazin-1-yl]-[4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyrrolidin-2-yl]methanone?
The InChIKey is YIWAEGBXICRYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3S/c1-21-14-18(27-15-16-3-5-17(26-2)6-4-16)13-19(21)20(25)23-9-7-22(8-10-23)11-12-24/h3-6,18-19,24H,7-15H2,1-2H3.
What are the key properties of [4-(2-hydroxyethyl)piperazin-1-yl]-[4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyrrolidin-2-yl]methanone?
[4-(2-hydroxyethyl)piperazin-1-yl]-[4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyrrolidin-2-yl]methanone has a molecular weight of 393.55 g/mol, XLogP of 1.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-hydroxyethyl)piperazin-1-yl]-[4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyrrolidin-2-yl]methanone is sourced from PubChem (CID 67612521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).