3,4-dimethoxy-N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide

C22H22N4O5 — CID 50744121

IUPAC3,4-dimethoxy-N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2nnc(C3CC(=O)N(c4ccc(C)cc4)C3)o2)cc1OC
InChIInChI=1S/C22H22N4O5/c1-13-4-7-16(8-5-13)26-12-15(11-19(26)27)21-24-25-22(31-21)23-20(28)14-6-9-17(29-2)18(10-14)30-3/h4-10,15H,11-12H2,1-3H3,(H,23,25,28)
InChIKeyDEFOZMQOHQIYPT-UHFFFAOYSA-N
MW422.44 g/mol
LogP3.17
Rot. Bonds6

About 3,4-dimethoxy-N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide

3,4-dimethoxy-N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide (PubChem CID 50744121) has the molecular formula C22H22N4O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide
PubChem CID50744121
Molecular FormulaC22H22N4O5
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Name3,4-dimethoxy-N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2nnc(C3CC(=O)N(c4ccc(C)cc4)C3)o2)cc1OC
InChIInChI=1S/C22H22N4O5/c1-13-4-7-16(8-5-13)26-12-15(11-19(26)27)21-24-25-22(31-21)23-20(28)14-6-9-17(29-2)18(10-14)30-3/h4-10,15H,11-12H2,1-3H3,(H,23,25,28)
InChIKeyDEFOZMQOHQIYPT-UHFFFAOYSA-N
XLogP3.17
TPSA106.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-methoxy-N-[5-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide
CID 92734488
3-methyl-N-[5-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide
CID 92893088
4-methyl-N-[5-[(3R)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide
CID 92898210
3-chloro-N-[5-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide
CID 92893085
3,4,5-trimethoxy-N-[5-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide
CID 92884603
3-chloro-N-[5-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]-4-methoxybenzamide
CID 92898154
3,4-dimethyl-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-oxadiazol-2-yl]benzamide
CID 90603790
3-methoxy-N-[5-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide
CID 46393235
4-methoxy-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-oxadiazol-2-yl]benzamide
CID 46393260
4-fluoro-N-[5-[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide
CID 92884631
4-fluoro-N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide
CID 46393282
4-methoxy-N-[5-[(3S)-1-(4-methylsulfonylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide
CID 92898317

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide?
The IUPAC name of 3,4-dimethoxy-N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide (CID 50744121) is 3,4-dimethoxy-N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide is COc1ccc(C(=O)Nc2nnc(C3CC(=O)N(c4ccc(C)cc4)C3)o2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide?
The InChIKey is DEFOZMQOHQIYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5/c1-13-4-7-16(8-5-13)26-12-15(11-19(26)27)21-24-25-22(31-21)23-20(28)14-6-9-17(29-2)18(10-14)30-3/h4-10,15H,11-12H2,1-3H3,(H,23,25,28).
What are the key properties of 3,4-dimethoxy-N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide?
3,4-dimethoxy-N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide has a molecular weight of 422.44 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide is sourced from PubChem (CID 50744121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).