(3S)-N-[(4-methoxyphenyl)methyl]-5-oxo-1-[3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidine-3-carboxamide

C25H22N4O4S — CID 92746741

IUPAC(3S)-N-[(4-methoxyphenyl)methyl]-5-oxo-1-[3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidine-3-carboxamide
SMILESCOc1ccc(CNC(=O)[C@H]2CC(=O)N(c3cccc(-c4noc(-c5cccs5)n4)c3)C2)cc1
InChIInChI=1S/C25H22N4O4S/c1-32-20-9-7-16(8-10-20)14-26-24(31)18-13-22(30)29(15-18)19-5-2-4-17(12-19)23-27-25(33-28-23)21-6-3-11-34-21/h2-12,18H,13-15H2,1H3,(H,26,31)/t18-/m0/s1
InChIKeyOGCXMMHTDBBTAJ-SFHVURJKSA-N
MW474.54 g/mol
LogP4.14
Rot. Bonds7

About (3S)-N-[(4-methoxyphenyl)methyl]-5-oxo-1-[3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidine-3-carboxamide

(3S)-N-[(4-methoxyphenyl)methyl]-5-oxo-1-[3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 92746741) has the molecular formula C25H22N4O4S and a molecular weight of 474.54 g/mol. Its IUPAC name is (3S)-N-[(4-methoxyphenyl)methyl]-5-oxo-1-[3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(4-methoxyphenyl)methyl]-5-oxo-1-[3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidine-3-carboxamide
PubChem CID92746741
Molecular FormulaC25H22N4O4S
Molecular Weight474.54 g/mol
Exact Mass474.14
IUPAC Name(3S)-N-[(4-methoxyphenyl)methyl]-5-oxo-1-[3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidine-3-carboxamide
SMILESCOc1ccc(CNC(=O)[C@H]2CC(=O)N(c3cccc(-c4noc(-c5cccs5)n4)c3)C2)cc1
InChIInChI=1S/C25H22N4O4S/c1-32-20-9-7-16(8-10-20)14-26-24(31)18-13-22(30)29(15-18)19-5-2-4-17(12-19)23-27-25(33-28-23)21-6-3-11-34-21/h2-12,18H,13-15H2,1H3,(H,26,31)/t18-/m0/s1
InChIKeyOGCXMMHTDBBTAJ-SFHVURJKSA-N
XLogP4.14
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-N-(3,5-dimethoxyphenyl)-5-oxo-1-[3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidine-3-carboxamide
CID 92746737
(3R)-N-[(2-chlorophenyl)methyl]-5-oxo-1-[3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidine-3-carboxamide
CID 92746728
N-cyclopentyl-5-oxo-1-[3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidine-3-carboxamide
CID 46321765
(3R)-N-[(4-chlorophenyl)methyl]-1-[3-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 92746764
1-(3-methoxyphenyl)-5-oxo-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrrolidine-3-carboxamide
CID 16866574
1-(3-methoxyphenyl)-N-[(5-naphthalen-2-yl-1,2-oxazol-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 16867459
N-benzyl-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2964408
(3S)-N-[(2-chlorophenyl)methyl]-1-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 92723644
(3S)-1-(4-methoxyphenyl)-N-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 92703522
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 2640218
1-(3-methoxyphenyl)-5-oxo-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 55559017
N-[[4-(diethylaminomethyl)phenyl]methyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55559152

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(4-methoxyphenyl)methyl]-5-oxo-1-[3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(4-methoxyphenyl)methyl]-5-oxo-1-[3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidine-3-carboxamide (CID 92746741) is (3S)-N-[(4-methoxyphenyl)methyl]-5-oxo-1-[3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(4-methoxyphenyl)methyl]-5-oxo-1-[3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(4-methoxyphenyl)methyl]-5-oxo-1-[3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidine-3-carboxamide is COc1ccc(CNC(=O)[C@H]2CC(=O)N(c3cccc(-c4noc(-c5cccs5)n4)c3)C2)cc1.
What is the InChIKey of (3S)-N-[(4-methoxyphenyl)methyl]-5-oxo-1-[3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is OGCXMMHTDBBTAJ-SFHVURJKSA-N. The full InChI is InChI=1S/C25H22N4O4S/c1-32-20-9-7-16(8-10-20)14-26-24(31)18-13-22(30)29(15-18)19-5-2-4-17(12-19)23-27-25(33-28-23)21-6-3-11-34-21/h2-12,18H,13-15H2,1H3,(H,26,31)/t18-/m0/s1.
What are the key properties of (3S)-N-[(4-methoxyphenyl)methyl]-5-oxo-1-[3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidine-3-carboxamide?
(3S)-N-[(4-methoxyphenyl)methyl]-5-oxo-1-[3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 474.54 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(4-methoxyphenyl)methyl]-5-oxo-1-[3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 92746741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).