4-methylsulfanyl-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-oxadiazol-2-yl]benzamide

C20H18N4O3S — CID 90603897

IUPAC4-methylsulfanyl-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-oxadiazol-2-yl]benzamide
SMILESCSc1ccc(C(=O)Nc2nnc(C3CC(=O)N(c4ccccc4)C3)o2)cc1
InChIInChI=1S/C20H18N4O3S/c1-28-16-9-7-13(8-10-16)18(26)21-20-23-22-19(27-20)14-11-17(25)24(12-14)15-5-3-2-4-6-15/h2-10,14H,11-12H2,1H3,(H,21,23,26)
InChIKeyDUGXEQIDZQGYOP-UHFFFAOYSA-N
MW394.46 g/mol
LogP3.56
Rot. Bonds5

About 4-methylsulfanyl-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-oxadiazol-2-yl]benzamide

4-methylsulfanyl-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-oxadiazol-2-yl]benzamide (PubChem CID 90603897) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is 4-methylsulfanyl-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-oxadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-methylsulfanyl-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-oxadiazol-2-yl]benzamide
PubChem CID90603897
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC Name4-methylsulfanyl-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-oxadiazol-2-yl]benzamide
SMILESCSc1ccc(C(=O)Nc2nnc(C3CC(=O)N(c4ccccc4)C3)o2)cc1
InChIInChI=1S/C20H18N4O3S/c1-28-16-9-7-13(8-10-16)18(26)21-20-23-22-19(27-20)14-11-17(25)24(12-14)15-5-3-2-4-6-15/h2-10,14H,11-12H2,1H3,(H,21,23,26)
InChIKeyDUGXEQIDZQGYOP-UHFFFAOYSA-N
XLogP3.56
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 53.56
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-methyl-N-[5-[(3R)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide
CID 92898210
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
N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-oxadiazol-2-yl]-4-phenylbenzamide
CID 90603815
4-methoxy-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-oxadiazol-2-yl]benzamide
CID 46393260
3,4-dimethyl-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-oxadiazol-2-yl]benzamide
CID 90603790
2-fluoro-N-[5-[(3S)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide
CID 92898278
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
N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide
CID 46393291
N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-oxadiazol-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 52993082

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-oxadiazol-2-yl]benzamide?
The IUPAC name of 4-methylsulfanyl-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-oxadiazol-2-yl]benzamide (CID 90603897) is 4-methylsulfanyl-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-oxadiazol-2-yl]benzamide.
What is the SMILES notation for 4-methylsulfanyl-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-oxadiazol-2-yl]benzamide?
The canonical SMILES for 4-methylsulfanyl-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-oxadiazol-2-yl]benzamide is CSc1ccc(C(=O)Nc2nnc(C3CC(=O)N(c4ccccc4)C3)o2)cc1.
What is the InChIKey of 4-methylsulfanyl-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-oxadiazol-2-yl]benzamide?
The InChIKey is DUGXEQIDZQGYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S/c1-28-16-9-7-13(8-10-16)18(26)21-20-23-22-19(27-20)14-11-17(25)24(12-14)15-5-3-2-4-6-15/h2-10,14H,11-12H2,1H3,(H,21,23,26).
What are the key properties of 4-methylsulfanyl-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-oxadiazol-2-yl]benzamide?
4-methylsulfanyl-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-oxadiazol-2-yl]benzamide has a molecular weight of 394.46 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-oxadiazol-2-yl]benzamide is sourced from PubChem (CID 90603897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).