4-methoxy-N-[5-[(3S)-1-(4-methylsulfonylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide

C21H20N4O6S — CID 92898317

IUPAC4-methoxy-N-[5-[(3S)-1-(4-methylsulfonylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2nnc([C@H]3CC(=O)N(c4ccc(S(C)(=O)=O)cc4)C3)o2)cc1
InChIInChI=1S/C21H20N4O6S/c1-30-16-7-3-13(4-8-16)19(27)22-21-24-23-20(31-21)14-11-18(26)25(12-14)15-5-9-17(10-6-15)32(2,28)29/h3-10,14H,11-12H2,1-2H3,(H,22,24,27)/t14-/m0/s1
InChIKeyGUPHZLISHWUJRM-AWEZNQCLSA-N
MW456.48 g/mol
LogP2.25
Rot. Bonds6

About 4-methoxy-N-[5-[(3S)-1-(4-methylsulfonylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide

4-methoxy-N-[5-[(3S)-1-(4-methylsulfonylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide (PubChem CID 92898317) has the molecular formula C21H20N4O6S and a molecular weight of 456.48 g/mol. Its IUPAC name is 4-methoxy-N-[5-[(3S)-1-(4-methylsulfonylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[5-[(3S)-1-(4-methylsulfonylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide
PubChem CID92898317
Molecular FormulaC21H20N4O6S
Molecular Weight456.48 g/mol
Exact Mass456.11
IUPAC Name4-methoxy-N-[5-[(3S)-1-(4-methylsulfonylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2nnc([C@H]3CC(=O)N(c4ccc(S(C)(=O)=O)cc4)C3)o2)cc1
InChIInChI=1S/C21H20N4O6S/c1-30-16-7-3-13(4-8-16)19(27)22-21-24-23-20(31-21)14-11-18(26)25(12-14)15-5-9-17(10-6-15)32(2,28)29/h3-10,14H,11-12H2,1-2H3,(H,22,24,27)/t14-/m0/s1
InChIKeyGUPHZLISHWUJRM-AWEZNQCLSA-N
XLogP2.25
TPSA131.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-methoxy-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-oxadiazol-2-yl]benzamide
CID 46393260
3-methoxy-N-[5-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide
CID 46393235
5-bromo-N-[5-[(3S)-1-(4-methylsulfonylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]furan-2-carboxamide
CID 92898323
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
3,4-dimethoxy-N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide
CID 50744121
2-fluoro-N-[5-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide
CID 92884558
N-[5-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]-4-propoxybenzamide
CID 92898148
3-chloro-N-[5-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]-4-methoxybenzamide
CID 92898154
2-(4-chlorophenyl)-N-[5-[1-(4-methylsulfonylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]acetamide
CID 50836735
4-fluoro-N-[5-[1-(4-methylsulfanylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide
CID 50836671
4-tert-butyl-N-[5-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide
CID 92884622

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[5-[(3S)-1-(4-methylsulfonylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide?
The IUPAC name of 4-methoxy-N-[5-[(3S)-1-(4-methylsulfonylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide (CID 92898317) is 4-methoxy-N-[5-[(3S)-1-(4-methylsulfonylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide.
What is the SMILES notation for 4-methoxy-N-[5-[(3S)-1-(4-methylsulfonylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide?
The canonical SMILES for 4-methoxy-N-[5-[(3S)-1-(4-methylsulfonylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide is COc1ccc(C(=O)Nc2nnc([C@H]3CC(=O)N(c4ccc(S(C)(=O)=O)cc4)C3)o2)cc1.
What is the InChIKey of 4-methoxy-N-[5-[(3S)-1-(4-methylsulfonylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide?
The InChIKey is GUPHZLISHWUJRM-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H20N4O6S/c1-30-16-7-3-13(4-8-16)19(27)22-21-24-23-20(31-21)14-11-18(26)25(12-14)15-5-9-17(10-6-15)32(2,28)29/h3-10,14H,11-12H2,1-2H3,(H,22,24,27)/t14-/m0/s1.
What are the key properties of 4-methoxy-N-[5-[(3S)-1-(4-methylsulfonylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide?
4-methoxy-N-[5-[(3S)-1-(4-methylsulfonylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide has a molecular weight of 456.48 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[5-[(3S)-1-(4-methylsulfonylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide is sourced from PubChem (CID 92898317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).