N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide

C22H27N3O2S — CID 55543635

IUPACN-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCSc1ccc(N2CC(C(=O)NCc3ccccc3CN(C)C)CC2=O)cc1
InChIInChI=1S/C22H27N3O2S/c1-24(2)14-17-7-5-4-6-16(17)13-23-22(27)18-12-21(26)25(15-18)19-8-10-20(28-3)11-9-19/h4-11,18H,12-15H2,1-3H3,(H,23,27)
InChIKeyYZTVLWNTEPGBCM-UHFFFAOYSA-N
MW397.54 g/mol
LogP3.14
Rot. Bonds7

About N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide

N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 55543635) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID55543635
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC NameN-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCSc1ccc(N2CC(C(=O)NCc3ccccc3CN(C)C)CC2=O)cc1
InChIInChI=1S/C22H27N3O2S/c1-24(2)14-17-7-5-4-6-16(17)13-23-22(27)18-12-21(26)25(15-18)19-8-10-20(28-3)11-9-19/h4-11,18H,12-15H2,1-3H3,(H,23,27)
InChIKeyYZTVLWNTEPGBCM-UHFFFAOYSA-N
XLogP3.14
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methylsulfanylphenyl)-5-oxo-N-[(2-pyrrolidin-1-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 55979776
1-(4-methylsulfanylphenyl)-5-oxo-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 42944485
1-(3-bromophenyl)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 42952883
N-(2-hydroxyethyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 78845505
(3R)-1-cyclopentyl-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 95594183
(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
4-[[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
CID 119136577
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
(3R)-1-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 702195
1-[4-(diethylamino)phenyl]-N-[(2-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113189737

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 55543635) is N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide is CSc1ccc(N2CC(C(=O)NCc3ccccc3CN(C)C)CC2=O)cc1.
What is the InChIKey of N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is YZTVLWNTEPGBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-24(2)14-17-7-5-4-6-16(17)13-23-22(27)18-12-21(26)25(15-18)19-8-10-20(28-3)11-9-19/h4-11,18H,12-15H2,1-3H3,(H,23,27).
What are the key properties of N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 397.54 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 55543635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).