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

C20H17BrN4O3S — CID 92898276

IUPAC4-bromo-N-[5-[(3S)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide
SMILESCSc1ccc(N2C[C@@H](c3nnc(NC(=O)c4ccc(Br)cc4)o3)CC2=O)cc1
InChIInChI=1S/C20H17BrN4O3S/c1-29-16-8-6-15(7-9-16)25-11-13(10-17(25)26)19-23-24-20(28-19)22-18(27)12-2-4-14(21)5-3-12/h2-9,13H,10-11H2,1H3,(H,22,24,27)/t13-/m0/s1
InChIKeyIQTRAHDWDSGHOR-ZDUSSCGKSA-N
MW473.35 g/mol
LogP4.33
Rot. Bonds5

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

4-bromo-N-[5-[(3S)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide (PubChem CID 92898276) has the molecular formula C20H17BrN4O3S and a molecular weight of 473.35 g/mol. Its IUPAC name is 4-bromo-N-[5-[(3S)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[5-[(3S)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide
PubChem CID92898276
Molecular FormulaC20H17BrN4O3S
Molecular Weight473.35 g/mol
Exact Mass472.02
IUPAC Name4-bromo-N-[5-[(3S)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide
SMILESCSc1ccc(N2C[C@@H](c3nnc(NC(=O)c4ccc(Br)cc4)o3)CC2=O)cc1
InChIInChI=1S/C20H17BrN4O3S/c1-29-16-8-6-15(7-9-16)25-11-13(10-17(25)26)19-23-24-20(28-19)22-18(27)12-2-4-14(21)5-3-12/h2-9,13H,10-11H2,1H3,(H,22,24,27)/t13-/m0/s1
InChIKeyIQTRAHDWDSGHOR-ZDUSSCGKSA-N
XLogP4.33
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.35
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-N-[5-[1-(4-methylsulfanylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide
CID 50836772
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-methylsulfanyl-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-oxadiazol-2-yl]benzamide
CID 90603897
4-bromo-N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide
CID 46393287
4-bromo-N-[5-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide
CID 92884640
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
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
N-[5-[1-(4-methylsulfanylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]pentanamide
CID 50836807

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[5-[(3S)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide?
The IUPAC name of 4-bromo-N-[5-[(3S)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide (CID 92898276) is 4-bromo-N-[5-[(3S)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[5-[(3S)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide?
The canonical SMILES for 4-bromo-N-[5-[(3S)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide is CSc1ccc(N2C[C@@H](c3nnc(NC(=O)c4ccc(Br)cc4)o3)CC2=O)cc1.
What is the InChIKey of 4-bromo-N-[5-[(3S)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide?
The InChIKey is IQTRAHDWDSGHOR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H17BrN4O3S/c1-29-16-8-6-15(7-9-16)25-11-13(10-17(25)26)19-23-24-20(28-19)22-18(27)12-2-4-14(21)5-3-12/h2-9,13H,10-11H2,1H3,(H,22,24,27)/t13-/m0/s1.
What are the key properties of 4-bromo-N-[5-[(3S)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide?
4-bromo-N-[5-[(3S)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide has a molecular weight of 473.35 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[5-[(3S)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide is sourced from PubChem (CID 92898276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).