1-(3-methylsulfanylphenyl)-5-oxo-N-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide

C22H25N3O2S — CID 24982362

IUPAC1-(3-methylsulfanylphenyl)-5-oxo-N-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
SMILESCSc1cccc(N2CC(C(=O)Nc3ccccc3N3CCCC3)CC2=O)c1
InChIInChI=1S/C22H25N3O2S/c1-28-18-8-6-7-17(14-18)25-15-16(13-21(25)26)22(27)23-19-9-2-3-10-20(19)24-11-4-5-12-24/h2-3,6-10,14,16H,4-5,11-13,15H2,1H3,(H,23,27)
InChIKeyUAHLEBBUDUBLFD-UHFFFAOYSA-N
MW395.53 g/mol
LogP4.00
Rot. Bonds5

About 1-(3-methylsulfanylphenyl)-5-oxo-N-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide

1-(3-methylsulfanylphenyl)-5-oxo-N-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide (PubChem CID 24982362) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 1-(3-methylsulfanylphenyl)-5-oxo-N-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(3-methylsulfanylphenyl)-5-oxo-N-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
PubChem CID24982362
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name1-(3-methylsulfanylphenyl)-5-oxo-N-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
SMILESCSc1cccc(N2CC(C(=O)Nc3ccccc3N3CCCC3)CC2=O)c1
InChIInChI=1S/C22H25N3O2S/c1-28-18-8-6-7-17(14-18)25-15-16(13-21(25)26)22(27)23-19-9-2-3-10-20(19)24-11-4-5-12-24/h2-3,6-10,14,16H,4-5,11-13,15H2,1H3,(H,23,27)
InChIKeyUAHLEBBUDUBLFD-UHFFFAOYSA-N
XLogP4.00
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfanylphenyl)-5-oxo-N-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-(3-methylsulfanylphenyl)-5-oxo-N-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide (CID 24982362) is 1-(3-methylsulfanylphenyl)-5-oxo-N-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(3-methylsulfanylphenyl)-5-oxo-N-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(3-methylsulfanylphenyl)-5-oxo-N-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide is CSc1cccc(N2CC(C(=O)Nc3ccccc3N3CCCC3)CC2=O)c1.
What is the InChIKey of 1-(3-methylsulfanylphenyl)-5-oxo-N-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide?
The InChIKey is UAHLEBBUDUBLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-28-18-8-6-7-17(14-18)25-15-16(13-21(25)26)22(27)23-19-9-2-3-10-20(19)24-11-4-5-12-24/h2-3,6-10,14,16H,4-5,11-13,15H2,1H3,(H,23,27).
What are the key properties of 1-(3-methylsulfanylphenyl)-5-oxo-N-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide?
1-(3-methylsulfanylphenyl)-5-oxo-N-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide has a molecular weight of 395.53 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfanylphenyl)-5-oxo-N-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 24982362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).