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

C25H22N4O3S — CID 165117357

IUPACN-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
SMILESCc1ccc(-c2noc(-c3ccc(NC(=O)C4CC(=O)N(Cc5cccs5)C4)cc3)n2)cc1
InChIInChI=1S/C25H22N4O3S/c1-16-4-6-17(7-5-16)23-27-25(32-28-23)18-8-10-20(11-9-18)26-24(31)19-13-22(30)29(14-19)15-21-3-2-12-33-21/h2-12,19H,13-15H2,1H3,(H,26,31)
InChIKeySSKQEQXDJQXJMG-UHFFFAOYSA-N
MW458.54 g/mol
LogP4.76
Rot. Bonds6

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

N-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide (PubChem CID 165117357) has the molecular formula C25H22N4O3S and a molecular weight of 458.54 g/mol. Its IUPAC name is N-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
PubChem CID165117357
Molecular FormulaC25H22N4O3S
Molecular Weight458.54 g/mol
Exact Mass458.14
IUPAC NameN-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
SMILESCc1ccc(-c2noc(-c3ccc(NC(=O)C4CC(=O)N(Cc5cccs5)C4)cc3)n2)cc1
InChIInChI=1S/C25H22N4O3S/c1-16-4-6-17(7-5-16)23-27-25(32-28-23)18-8-10-20(11-9-18)26-24(31)19-13-22(30)29(14-19)15-21-3-2-12-33-21/h2-12,19H,13-15H2,1H3,(H,26,31)
InChIKeySSKQEQXDJQXJMG-UHFFFAOYSA-N
XLogP4.76
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide (CID 165117357) is N-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide is Cc1ccc(-c2noc(-c3ccc(NC(=O)C4CC(=O)N(Cc5cccs5)C4)cc3)n2)cc1.
What is the InChIKey of N-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide?
The InChIKey is SSKQEQXDJQXJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3S/c1-16-4-6-17(7-5-16)23-27-25(32-28-23)18-8-10-20(11-9-18)26-24(31)19-13-22(30)29(14-19)15-21-3-2-12-33-21/h2-12,19H,13-15H2,1H3,(H,26,31).
What are the key properties of N-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide?
N-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide has a molecular weight of 458.54 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 165117357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).