1-[2-(dimethylamino)ethyl]-N-methyl-N-[(3-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide

C18H27N3O2S — CID 72885174

IUPAC1-[2-(dimethylamino)ethyl]-N-methyl-N-[(3-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCSc1cccc(CN(C)C(=O)C2CC(=O)N(CCN(C)C)C2)c1
InChIInChI=1S/C18H27N3O2S/c1-19(2)8-9-21-13-15(11-17(21)22)18(23)20(3)12-14-6-5-7-16(10-14)24-4/h5-7,10,15H,8-9,11-13H2,1-4H3
InChIKeyNRFJFKNGTUKEJM-UHFFFAOYSA-N
MW349.50 g/mol
LogP1.78
Rot. Bonds7

About 1-[2-(dimethylamino)ethyl]-N-methyl-N-[(3-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide

1-[2-(dimethylamino)ethyl]-N-methyl-N-[(3-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 72885174) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-N-methyl-N-[(3-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-N-methyl-N-[(3-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID72885174
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Name1-[2-(dimethylamino)ethyl]-N-methyl-N-[(3-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCSc1cccc(CN(C)C(=O)C2CC(=O)N(CCN(C)C)C2)c1
InChIInChI=1S/C18H27N3O2S/c1-19(2)8-9-21-13-15(11-17(21)22)18(23)20(3)12-14-6-5-7-16(10-14)24-4/h5-7,10,15H,8-9,11-13H2,1-4H3
InChIKeyNRFJFKNGTUKEJM-UHFFFAOYSA-N
XLogP1.78
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-N-methyl-N-[(3-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-N-methyl-N-[(3-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide (CID 72885174) is 1-[2-(dimethylamino)ethyl]-N-methyl-N-[(3-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-N-methyl-N-[(3-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-N-methyl-N-[(3-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide is CSc1cccc(CN(C)C(=O)C2CC(=O)N(CCN(C)C)C2)c1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-N-methyl-N-[(3-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is NRFJFKNGTUKEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-19(2)8-9-21-13-15(11-17(21)22)18(23)20(3)12-14-6-5-7-16(10-14)24-4/h5-7,10,15H,8-9,11-13H2,1-4H3.
What are the key properties of 1-[2-(dimethylamino)ethyl]-N-methyl-N-[(3-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
1-[2-(dimethylamino)ethyl]-N-methyl-N-[(3-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 349.50 g/mol, XLogP of 1.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-N-methyl-N-[(3-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 72885174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).