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

C20H17FN4O3S — CID 92898278

IUPAC2-fluoro-N-[5-[(3S)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide
SMILESCSc1ccc(N2C[C@@H](c3nnc(NC(=O)c4ccccc4F)o3)CC2=O)cc1
InChIInChI=1S/C20H17FN4O3S/c1-29-14-8-6-13(7-9-14)25-11-12(10-17(25)26)19-23-24-20(28-19)22-18(27)15-4-2-3-5-16(15)21/h2-9,12H,10-11H2,1H3,(H,22,24,27)/t12-/m0/s1
InChIKeyJGKXBOAABDNVAQ-LBPRGKRZSA-N
MW412.45 g/mol
LogP3.70
Rot. Bonds5

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

2-fluoro-N-[5-[(3S)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide (PubChem CID 92898278) has the molecular formula C20H17FN4O3S and a molecular weight of 412.45 g/mol. Its IUPAC name is 2-fluoro-N-[5-[(3S)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[5-[(3S)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide
PubChem CID92898278
Molecular FormulaC20H17FN4O3S
Molecular Weight412.45 g/mol
Exact Mass412.10
IUPAC Name2-fluoro-N-[5-[(3S)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide
SMILESCSc1ccc(N2C[C@@H](c3nnc(NC(=O)c4ccccc4F)o3)CC2=O)cc1
InChIInChI=1S/C20H17FN4O3S/c1-29-14-8-6-13(7-9-14)25-11-12(10-17(25)26)19-23-24-20(28-19)22-18(27)15-4-2-3-5-16(15)21/h2-9,12H,10-11H2,1H3,(H,22,24,27)/t12-/m0/s1
InChIKeyJGKXBOAABDNVAQ-LBPRGKRZSA-N
XLogP3.70
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-fluoro-N-[5-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide
CID 92884558
4-methylsulfanyl-N-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,3,4-oxadiazol-2-yl]benzamide
CID 90603897
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
2-methoxy-N-[5-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide
CID 92734488
N-[5-[1-(4-methylsulfanylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]pentanamide
CID 50836807
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
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 2-fluoro-N-[5-[(3S)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide?
The IUPAC name of 2-fluoro-N-[5-[(3S)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide (CID 92898278) is 2-fluoro-N-[5-[(3S)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide.
What is the SMILES notation for 2-fluoro-N-[5-[(3S)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide?
The canonical SMILES for 2-fluoro-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)c4ccccc4F)o3)CC2=O)cc1.
What is the InChIKey of 2-fluoro-N-[5-[(3S)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide?
The InChIKey is JGKXBOAABDNVAQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H17FN4O3S/c1-29-14-8-6-13(7-9-14)25-11-12(10-17(25)26)19-23-24-20(28-19)22-18(27)15-4-2-3-5-16(15)21/h2-9,12H,10-11H2,1H3,(H,22,24,27)/t12-/m0/s1.
What are the key properties of 2-fluoro-N-[5-[(3S)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide?
2-fluoro-N-[5-[(3S)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide has a molecular weight of 412.45 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[5-[(3S)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]benzamide is sourced from PubChem (CID 92898278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).