1-benzyl-N-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-5-oxopyrrolidine-3-carboxamide

C27H24N4O3 — CID 50747793

IUPAC1-benzyl-N-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(-c2noc(-c3ccc(NC(=O)C4CC(=O)N(Cc5ccccc5)C4)cc3)n2)cc1
InChIInChI=1S/C27H24N4O3/c1-18-7-9-20(10-8-18)25-29-27(34-30-25)21-11-13-23(14-12-21)28-26(33)22-15-24(32)31(17-22)16-19-5-3-2-4-6-19/h2-14,22H,15-17H2,1H3,(H,28,33)
InChIKeyNQHZXTJSTCDDNV-UHFFFAOYSA-N
MW452.51 g/mol
LogP4.70
Rot. Bonds6

About 1-benzyl-N-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-5-oxopyrrolidine-3-carboxamide

1-benzyl-N-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 50747793) has the molecular formula C27H24N4O3 and a molecular weight of 452.51 g/mol. Its IUPAC name is 1-benzyl-N-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID50747793
Molecular FormulaC27H24N4O3
Molecular Weight452.51 g/mol
Exact Mass452.18
IUPAC Name1-benzyl-N-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(-c2noc(-c3ccc(NC(=O)C4CC(=O)N(Cc5ccccc5)C4)cc3)n2)cc1
InChIInChI=1S/C27H24N4O3/c1-18-7-9-20(10-8-18)25-29-27(34-30-25)21-11-13-23(14-12-21)28-26(33)22-15-24(32)31(17-22)16-19-5-3-2-4-6-19/h2-14,22H,15-17H2,1H3,(H,28,33)
InChIKeyNQHZXTJSTCDDNV-UHFFFAOYSA-N
XLogP4.70
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-benzyl-N-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-5-oxopyrrolidine-3-carboxamide (CID 50747793) is 1-benzyl-N-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-benzyl-N-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-5-oxopyrrolidine-3-carboxamide is Cc1ccc(-c2noc(-c3ccc(NC(=O)C4CC(=O)N(Cc5ccccc5)C4)cc3)n2)cc1.
What is the InChIKey of 1-benzyl-N-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is NQHZXTJSTCDDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O3/c1-18-7-9-20(10-8-18)25-29-27(34-30-25)21-11-13-23(14-12-21)28-26(33)22-15-24(32)31(17-22)16-19-5-3-2-4-6-19/h2-14,22H,15-17H2,1H3,(H,28,33).
What are the key properties of 1-benzyl-N-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-5-oxopyrrolidine-3-carboxamide?
1-benzyl-N-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 452.51 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 50747793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).