N-[(4-carbamoylphenyl)methyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide

C20H21N3O3S — CID 46560661

IUPACN-[(4-carbamoylphenyl)methyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCSc1ccc(N2CC(C(=O)NCc3ccc(C(N)=O)cc3)CC2=O)cc1
InChIInChI=1S/C20H21N3O3S/c1-27-17-8-6-16(7-9-17)23-12-15(10-18(23)24)20(26)22-11-13-2-4-14(5-3-13)19(21)25/h2-9,15H,10-12H2,1H3,(H2,21,25)(H,22,26)
InChIKeyGIATXZHPNJOFKS-UHFFFAOYSA-N
MW383.47 g/mol
LogP2.18
Rot. Bonds6

About N-[(4-carbamoylphenyl)methyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide

N-[(4-carbamoylphenyl)methyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 46560661) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is N-[(4-carbamoylphenyl)methyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-carbamoylphenyl)methyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID46560661
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC NameN-[(4-carbamoylphenyl)methyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCSc1ccc(N2CC(C(=O)NCc3ccc(C(N)=O)cc3)CC2=O)cc1
InChIInChI=1S/C20H21N3O3S/c1-27-17-8-6-16(7-9-17)23-12-15(10-18(23)24)20(26)22-11-13-2-4-14(5-3-13)19(21)25/h2-9,15H,10-12H2,1H3,(H2,21,25)(H,22,26)
InChIKeyGIATXZHPNJOFKS-UHFFFAOYSA-N
XLogP2.18
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-(2-hydroxyethyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 78845505
N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55737035
(3R)-1-(4-chlorophenyl)-N-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 1339975
N-[(4-fluorophenyl)methyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17433547
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55543635
N-(2-amino-2-ethylbutyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119642525
N-[(4-fluorophenyl)methyl]-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 42881995
1-tert-butyl-N-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 70756271
1-(4-methylsulfanylphenyl)-5-oxo-N-[(2-pyrrolidin-1-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 55979776
N,1-bis(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55544056

Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamoylphenyl)methyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[(4-carbamoylphenyl)methyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 46560661) is N-[(4-carbamoylphenyl)methyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(4-carbamoylphenyl)methyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[(4-carbamoylphenyl)methyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide is CSc1ccc(N2CC(C(=O)NCc3ccc(C(N)=O)cc3)CC2=O)cc1.
What is the InChIKey of N-[(4-carbamoylphenyl)methyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is GIATXZHPNJOFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-27-17-8-6-16(7-9-17)23-12-15(10-18(23)24)20(26)22-11-13-2-4-14(5-3-13)19(21)25/h2-9,15H,10-12H2,1H3,(H2,21,25)(H,22,26).
What are the key properties of N-[(4-carbamoylphenyl)methyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
N-[(4-carbamoylphenyl)methyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 383.47 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamoylphenyl)methyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 46560661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).