1-(2-hydroxyethyl)-4-[(4-methoxyphenyl)methylsulfanyl]-N-methylpyrrolidine-2-carboxamide

C16H24N2O3S — CID 14880305

IUPAC1-(2-hydroxyethyl)-4-[(4-methoxyphenyl)methylsulfanyl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)C1CC(SCc2ccc(OC)cc2)CN1CCO
InChIInChI=1S/C16H24N2O3S/c1-17-16(20)15-9-14(10-18(15)7-8-19)22-11-12-3-5-13(21-2)6-4-12/h3-6,14-15,19H,7-11H2,1-2H3,(H,17,20)
InChIKeyWZWKEALZPCOEAH-UHFFFAOYSA-N
MW324.45 g/mol
LogP1.11
Rot. Bonds7

About 1-(2-hydroxyethyl)-4-[(4-methoxyphenyl)methylsulfanyl]-N-methylpyrrolidine-2-carboxamide

1-(2-hydroxyethyl)-4-[(4-methoxyphenyl)methylsulfanyl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 14880305) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-4-[(4-methoxyphenyl)methylsulfanyl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-4-[(4-methoxyphenyl)methylsulfanyl]-N-methylpyrrolidine-2-carboxamide
PubChem CID14880305
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Name1-(2-hydroxyethyl)-4-[(4-methoxyphenyl)methylsulfanyl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)C1CC(SCc2ccc(OC)cc2)CN1CCO
InChIInChI=1S/C16H24N2O3S/c1-17-16(20)15-9-14(10-18(15)7-8-19)22-11-12-3-5-13(21-2)6-4-12/h3-6,14-15,19H,7-11H2,1-2H3,(H,17,20)
InChIKeyWZWKEALZPCOEAH-UHFFFAOYSA-N
XLogP1.11
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(2-hydroxyethyl)piperazin-1-yl]-[4-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyrrolidin-2-yl]methanone
CID 67612521
(2S,4R)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-2-carboxylic acid
CID 138720589
butyl 2-(ethylcarbamoyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
CID 150094576
methyl (2S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 91711176
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
1-[(4-methoxyphenyl)methyl]-N-methylazetidine-3-carboxamide
CID 176930266
5-[(4-methoxyphenyl)methylsulfanyl]-1-methyl-5,6-dihydro-4H-pyrimidin-2-amine
CID 54570242
(4-methoxyphenyl)-[4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]methanone
CID 18618295
(4-nitrophenyl)methyl (2S,4S)-2-carbonochloridoyl-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
CID 56973809
2-[(4-methoxyphenyl)methylsulfanyl]-N-methylacetamide
CID 53279533
(2S,5S)-1-[2-[(4-methoxyphenyl)methoxy]ethyl]-5-(methylcarbamoyl)piperidine-2-carboxylic acid
CID 167884847

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-4-[(4-methoxyphenyl)methylsulfanyl]-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of 1-(2-hydroxyethyl)-4-[(4-methoxyphenyl)methylsulfanyl]-N-methylpyrrolidine-2-carboxamide (CID 14880305) is 1-(2-hydroxyethyl)-4-[(4-methoxyphenyl)methylsulfanyl]-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(2-hydroxyethyl)-4-[(4-methoxyphenyl)methylsulfanyl]-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-(2-hydroxyethyl)-4-[(4-methoxyphenyl)methylsulfanyl]-N-methylpyrrolidine-2-carboxamide is CNC(=O)C1CC(SCc2ccc(OC)cc2)CN1CCO.
What is the InChIKey of 1-(2-hydroxyethyl)-4-[(4-methoxyphenyl)methylsulfanyl]-N-methylpyrrolidine-2-carboxamide?
The InChIKey is WZWKEALZPCOEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-17-16(20)15-9-14(10-18(15)7-8-19)22-11-12-3-5-13(21-2)6-4-12/h3-6,14-15,19H,7-11H2,1-2H3,(H,17,20).
What are the key properties of 1-(2-hydroxyethyl)-4-[(4-methoxyphenyl)methylsulfanyl]-N-methylpyrrolidine-2-carboxamide?
1-(2-hydroxyethyl)-4-[(4-methoxyphenyl)methylsulfanyl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 324.45 g/mol, XLogP of 1.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-4-[(4-methoxyphenyl)methylsulfanyl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 14880305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).