1-(4-methylsulfanylphenyl)-5-oxo-N-[(2-pyrrolidin-1-ylphenyl)methyl]pyrrolidine-3-carboxamide

C23H27N3O2S — CID 55979776

IUPAC1-(4-methylsulfanylphenyl)-5-oxo-N-[(2-pyrrolidin-1-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCSc1ccc(N2CC(C(=O)NCc3ccccc3N3CCCC3)CC2=O)cc1
InChIInChI=1S/C23H27N3O2S/c1-29-20-10-8-19(9-11-20)26-16-18(14-22(26)27)23(28)24-15-17-6-2-3-7-21(17)25-12-4-5-13-25/h2-3,6-11,18H,4-5,12-16H2,1H3,(H,24,28)
InChIKeyFZKPSFSJZIXSNO-UHFFFAOYSA-N
MW409.56 g/mol
LogP3.68
Rot. Bonds6

About 1-(4-methylsulfanylphenyl)-5-oxo-N-[(2-pyrrolidin-1-ylphenyl)methyl]pyrrolidine-3-carboxamide

1-(4-methylsulfanylphenyl)-5-oxo-N-[(2-pyrrolidin-1-ylphenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 55979776) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is 1-(4-methylsulfanylphenyl)-5-oxo-N-[(2-pyrrolidin-1-ylphenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-methylsulfanylphenyl)-5-oxo-N-[(2-pyrrolidin-1-ylphenyl)methyl]pyrrolidine-3-carboxamide
PubChem CID55979776
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Name1-(4-methylsulfanylphenyl)-5-oxo-N-[(2-pyrrolidin-1-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCSc1ccc(N2CC(C(=O)NCc3ccccc3N3CCCC3)CC2=O)cc1
InChIInChI=1S/C23H27N3O2S/c1-29-20-10-8-19(9-11-20)26-16-18(14-22(26)27)23(28)24-15-17-6-2-3-7-21(17)25-12-4-5-13-25/h2-3,6-11,18H,4-5,12-16H2,1H3,(H,24,28)
InChIKeyFZKPSFSJZIXSNO-UHFFFAOYSA-N
XLogP3.68
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55543635
N-[(2-fluorophenyl)methyl]-5-oxo-1-(4-piperidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 113189868
1-(4-methylsulfanylphenyl)-5-oxo-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 42944485
1-(3,5-difluorophenyl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 56517678
4-[[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
CID 119136577
N-(2-hydroxyethyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 78845505
(3S)-1-(4-methylphenyl)-N-[(2-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 9103777
(3S)-N-[(2-methylphenyl)methyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 40978837
N'-(2-methylpropanoyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbohydrazide
CID 43072311
(3R)-1-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 702195
1-(4-methoxyphenyl)-N-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 46921260
N-[(4-carbamoylphenyl)methyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46560661

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanylphenyl)-5-oxo-N-[(2-pyrrolidin-1-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-(4-methylsulfanylphenyl)-5-oxo-N-[(2-pyrrolidin-1-ylphenyl)methyl]pyrrolidine-3-carboxamide (CID 55979776) is 1-(4-methylsulfanylphenyl)-5-oxo-N-[(2-pyrrolidin-1-ylphenyl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(4-methylsulfanylphenyl)-5-oxo-N-[(2-pyrrolidin-1-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(4-methylsulfanylphenyl)-5-oxo-N-[(2-pyrrolidin-1-ylphenyl)methyl]pyrrolidine-3-carboxamide is CSc1ccc(N2CC(C(=O)NCc3ccccc3N3CCCC3)CC2=O)cc1.
What is the InChIKey of 1-(4-methylsulfanylphenyl)-5-oxo-N-[(2-pyrrolidin-1-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is FZKPSFSJZIXSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-29-20-10-8-19(9-11-20)26-16-18(14-22(26)27)23(28)24-15-17-6-2-3-7-21(17)25-12-4-5-13-25/h2-3,6-11,18H,4-5,12-16H2,1H3,(H,24,28).
What are the key properties of 1-(4-methylsulfanylphenyl)-5-oxo-N-[(2-pyrrolidin-1-ylphenyl)methyl]pyrrolidine-3-carboxamide?
1-(4-methylsulfanylphenyl)-5-oxo-N-[(2-pyrrolidin-1-ylphenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 409.56 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylphenyl)-5-oxo-N-[(2-pyrrolidin-1-ylphenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 55979776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).