4-methyl-N-[5-[(3R)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide

C21H20N4O3S — CID 92898210

IUPAC4-methyl-N-[5-[(3R)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide
SMILESCSc1ccc(N2C[C@H](c3nnc(NC(=O)c4ccc(C)cc4)o3)CC2=O)cc1
InChIInChI=1S/C21H20N4O3S/c1-13-3-5-14(6-4-13)19(27)22-21-24-23-20(28-21)15-11-18(26)25(12-15)16-7-9-17(29-2)10-8-16/h3-10,15H,11-12H2,1-2H3,(H,22,24,27)/t15-/m1/s1
InChIKeyHNBYEGQYVHVOAU-OAHLLOKOSA-N
MW408.48 g/mol
LogP3.87
Rot. Bonds5

About 4-methyl-N-[5-[(3R)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide

4-methyl-N-[5-[(3R)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide (PubChem CID 92898210) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is 4-methyl-N-[5-[(3R)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[5-[(3R)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide
PubChem CID92898210
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name4-methyl-N-[5-[(3R)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide
SMILESCSc1ccc(N2C[C@H](c3nnc(NC(=O)c4ccc(C)cc4)o3)CC2=O)cc1
InChIInChI=1S/C21H20N4O3S/c1-13-3-5-14(6-4-13)19(27)22-21-24-23-20(28-21)15-11-18(26)25(12-15)16-7-9-17(29-2)10-8-16/h3-10,15H,11-12H2,1-2H3,(H,22,24,27)/t15-/m1/s1
InChIKeyHNBYEGQYVHVOAU-OAHLLOKOSA-N
XLogP3.87
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-fluoro-N-[5-[1-(4-methylsulfanylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide
CID 50836671
4-bromo-N-[5-[(3S)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide
CID 92898276
4-bromo-N-[5-[1-(4-methylsulfanylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide
CID 50836772
4-methylsulfanyl-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-oxadiazol-2-yl]benzamide
CID 90603897
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
3-methyl-N-[5-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide
CID 92893088
3-chloro-N-[5-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide
CID 92893085
2-fluoro-N-[5-[(3S)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide
CID 92898278
4-tert-butyl-N-[5-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide
CID 92884622
N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-oxadiazol-2-yl]-4-phenylbenzamide
CID 90603815

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[5-[(3R)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide?
The IUPAC name of 4-methyl-N-[5-[(3R)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide (CID 92898210) is 4-methyl-N-[5-[(3R)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide.
What is the SMILES notation for 4-methyl-N-[5-[(3R)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide?
The canonical SMILES for 4-methyl-N-[5-[(3R)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide is CSc1ccc(N2C[C@H](c3nnc(NC(=O)c4ccc(C)cc4)o3)CC2=O)cc1.
What is the InChIKey of 4-methyl-N-[5-[(3R)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide?
The InChIKey is HNBYEGQYVHVOAU-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-13-3-5-14(6-4-13)19(27)22-21-24-23-20(28-21)15-11-18(26)25(12-15)16-7-9-17(29-2)10-8-16/h3-10,15H,11-12H2,1-2H3,(H,22,24,27)/t15-/m1/s1.
What are the key properties of 4-methyl-N-[5-[(3R)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide?
4-methyl-N-[5-[(3R)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide has a molecular weight of 408.48 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[5-[(3R)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide is sourced from PubChem (CID 92898210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).