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

C25H22N4O5S — CID 92746737

IUPAC(3S)-N-(3,5-dimethoxyphenyl)-5-oxo-1-[3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidine-3-carboxamide
SMILESCOc1cc(NC(=O)[C@H]2CC(=O)N(c3cccc(-c4noc(-c5cccs5)n4)c3)C2)cc(OC)c1
InChIInChI=1S/C25H22N4O5S/c1-32-19-11-17(12-20(13-19)33-2)26-24(31)16-10-22(30)29(14-16)18-6-3-5-15(9-18)23-27-25(34-28-23)21-7-4-8-35-21/h3-9,11-13,16H,10,14H2,1-2H3,(H,26,31)/t16-/m0/s1
InChIKeyRZOYXTIYAPSMGI-INIZCTEOSA-N
MW490.54 g/mol
LogP4.47
Rot. Bonds7

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

(3S)-N-(3,5-dimethoxyphenyl)-5-oxo-1-[3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 92746737) has the molecular formula C25H22N4O5S and a molecular weight of 490.54 g/mol. Its IUPAC name is (3S)-N-(3,5-dimethoxyphenyl)-5-oxo-1-[3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3,5-dimethoxyphenyl)-5-oxo-1-[3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidine-3-carboxamide
PubChem CID92746737
Molecular FormulaC25H22N4O5S
Molecular Weight490.54 g/mol
Exact Mass490.13
IUPAC Name(3S)-N-(3,5-dimethoxyphenyl)-5-oxo-1-[3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidine-3-carboxamide
SMILESCOc1cc(NC(=O)[C@H]2CC(=O)N(c3cccc(-c4noc(-c5cccs5)n4)c3)C2)cc(OC)c1
InChIInChI=1S/C25H22N4O5S/c1-32-19-11-17(12-20(13-19)33-2)26-24(31)16-10-22(30)29(14-16)18-6-3-5-15(9-18)23-27-25(34-28-23)21-7-4-8-35-21/h3-9,11-13,16H,10,14H2,1-2H3,(H,26,31)/t16-/m0/s1
InChIKeyRZOYXTIYAPSMGI-INIZCTEOSA-N
XLogP4.47
TPSA106.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3,5-dimethoxyphenyl)-5-oxo-1-[3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (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) is (3S)-N-(3,5-dimethoxyphenyl)-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-(3,5-dimethoxyphenyl)-5-oxo-1-[3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-(3,5-dimethoxyphenyl)-5-oxo-1-[3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidine-3-carboxamide is COc1cc(NC(=O)[C@H]2CC(=O)N(c3cccc(-c4noc(-c5cccs5)n4)c3)C2)cc(OC)c1.
What is the InChIKey of (3S)-N-(3,5-dimethoxyphenyl)-5-oxo-1-[3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is RZOYXTIYAPSMGI-INIZCTEOSA-N. The full InChI is InChI=1S/C25H22N4O5S/c1-32-19-11-17(12-20(13-19)33-2)26-24(31)16-10-22(30)29(14-16)18-6-3-5-15(9-18)23-27-25(34-28-23)21-7-4-8-35-21/h3-9,11-13,16H,10,14H2,1-2H3,(H,26,31)/t16-/m0/s1.
What are the key properties of (3S)-N-(3,5-dimethoxyphenyl)-5-oxo-1-[3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidine-3-carboxamide?
(3S)-N-(3,5-dimethoxyphenyl)-5-oxo-1-[3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 490.54 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3,5-dimethoxyphenyl)-5-oxo-1-[3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 92746737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).