2-[4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-1-pyrrolidin-1-ylethanone

C21H20FN3O2S — CID 42775869

IUPAC2-[4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-1-pyrrolidin-1-ylethanone
SMILESO=C(Cc1ccc(Oc2nc(Cc3ccc(F)cc3)ns2)cc1)N1CCCC1
InChIInChI=1S/C21H20FN3O2S/c22-17-7-3-15(4-8-17)13-19-23-21(28-24-19)27-18-9-5-16(6-10-18)14-20(26)25-11-1-2-12-25/h3-10H,1-2,11-14H2
InChIKeyIDXVEXMPMRBYPK-UHFFFAOYSA-N
MW397.48 g/mol
LogP4.23
Rot. Bonds6

About 2-[4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-1-pyrrolidin-1-ylethanone

2-[4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-1-pyrrolidin-1-ylethanone (PubChem CID 42775869) has the molecular formula C21H20FN3O2S and a molecular weight of 397.48 g/mol. Its IUPAC name is 2-[4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-1-pyrrolidin-1-ylethanone
PubChem CID42775869
Molecular FormulaC21H20FN3O2S
Molecular Weight397.48 g/mol
Exact Mass397.13
IUPAC Name2-[4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-1-pyrrolidin-1-ylethanone
SMILESO=C(Cc1ccc(Oc2nc(Cc3ccc(F)cc3)ns2)cc1)N1CCCC1
InChIInChI=1S/C21H20FN3O2S/c22-17-7-3-15(4-8-17)13-19-23-21(28-24-19)27-18-9-5-16(6-10-18)14-20(26)25-11-1-2-12-25/h3-10H,1-2,11-14H2
InChIKeyIDXVEXMPMRBYPK-UHFFFAOYSA-N
XLogP4.23
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]phenyl]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
CID 42776860
2-[4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-N-propylacetamide
CID 42775870
[4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 4997982
1-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-phenylethanone
CID 3456816
1-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 5128326
2-(4-fluorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110798689
N-benzhydryl-4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzamide
CID 5097406
N-[(4-fluorophenyl)methyl]-2-[4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]acetamide
CID 5099058
(4-benzhydrylpiperazin-1-yl)-[3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone
CID 3369596
2-[4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]phenyl]-N-(2-morpholin-4-ylethyl)acetamide
CID 5228129
1-[4-[4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxybenzoyl]piperazin-1-yl]ethanone
CID 3970627
N-[(2R)-3-methylbutan-2-yl]-2-[4-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]acetamide
CID 7238447

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-1-pyrrolidin-1-ylethanone (CID 42775869) is 2-[4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-1-pyrrolidin-1-ylethanone is O=C(Cc1ccc(Oc2nc(Cc3ccc(F)cc3)ns2)cc1)N1CCCC1.
What is the InChIKey of 2-[4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-1-pyrrolidin-1-ylethanone?
The InChIKey is IDXVEXMPMRBYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O2S/c22-17-7-3-15(4-8-17)13-19-23-21(28-24-19)27-18-9-5-16(6-10-18)14-20(26)25-11-1-2-12-25/h3-10H,1-2,11-14H2.
What are the key properties of 2-[4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-1-pyrrolidin-1-ylethanone?
2-[4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 397.48 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 42775869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).