[3-[5-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylthiophen-3-yl]-1,2,4-oxadiazol-5-yl]-pyrrolidin-1-ylmethanone

C21H22FN5O4S2 — CID 53126407

IUPAC[3-[5-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylthiophen-3-yl]-1,2,4-oxadiazol-5-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1nc(-c2csc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)c2)no1)N1CCCC1
InChIInChI=1S/C21H22FN5O4S2/c22-16-5-1-2-6-17(16)25-9-11-27(12-10-25)33(29,30)18-13-15(14-32-18)19-23-20(31-24-19)21(28)26-7-3-4-8-26/h1-2,5-6,13-14H,3-4,7-12H2
InChIKeyWPCKSYUPGVYAFH-UHFFFAOYSA-N
MW491.57 g/mol
LogP2.68
Rot. Bonds5

About [3-[5-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylthiophen-3-yl]-1,2,4-oxadiazol-5-yl]-pyrrolidin-1-ylmethanone

[3-[5-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylthiophen-3-yl]-1,2,4-oxadiazol-5-yl]-pyrrolidin-1-ylmethanone (PubChem CID 53126407) has the molecular formula C21H22FN5O4S2 and a molecular weight of 491.57 g/mol. Its IUPAC name is [3-[5-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylthiophen-3-yl]-1,2,4-oxadiazol-5-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[3-[5-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylthiophen-3-yl]-1,2,4-oxadiazol-5-yl]-pyrrolidin-1-ylmethanone
PubChem CID53126407
Molecular FormulaC21H22FN5O4S2
Molecular Weight491.57 g/mol
Exact Mass491.11
IUPAC Name[3-[5-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylthiophen-3-yl]-1,2,4-oxadiazol-5-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1nc(-c2csc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)c2)no1)N1CCCC1
InChIInChI=1S/C21H22FN5O4S2/c22-16-5-1-2-6-17(16)25-9-11-27(12-10-25)33(29,30)18-13-15(14-32-18)19-23-20(31-24-19)21(28)26-7-3-4-8-26/h1-2,5-6,13-14H,3-4,7-12H2
InChIKeyWPCKSYUPGVYAFH-UHFFFAOYSA-N
XLogP2.68
TPSA99.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-fluorophenyl)-4-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]thiophene-2-sulfonamide
CID 53126357
N-(3-chlorophenyl)-4-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]thiophene-2-sulfonamide
CID 53126338
3-(3-fluorophenyl)-5-(5-pyrrolidin-1-ylsulfonylthiophen-3-yl)-1,2,4-oxadiazole
CID 53126884
N-(pyridin-3-ylmethyl)-4-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]thiophene-2-sulfonamide
CID 53126332
pyrrolidin-1-yl-[5-(5-pyrrolidin-1-ylsulfonylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]methanone
CID 53011795
N-(4-bromo-3-methylphenyl)-4-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]thiophene-2-sulfonamide
CID 53126387
piperidin-1-yl-[3-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methanone
CID 53031173
(3S)-N-(2-fluorophenyl)-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)thiophen-2-yl]sulfonylpiperidine-3-carboxamide
CID 92895885
[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 16644067
N-(2,5-diethoxyphenyl)-4-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]thiophene-2-sulfonamide
CID 53126413
N-(2,3-dimethylphenyl)-4-[5-(morpholine-4-carbonyl)-1,2,4-oxadiazol-3-yl]thiophene-2-sulfonamide
CID 53126447
piperidin-1-yl-[5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthiophen-3-yl]methanone
CID 50777455

Frequently Asked Questions

What is the IUPAC name of [3-[5-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylthiophen-3-yl]-1,2,4-oxadiazol-5-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [3-[5-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylthiophen-3-yl]-1,2,4-oxadiazol-5-yl]-pyrrolidin-1-ylmethanone (CID 53126407) is [3-[5-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylthiophen-3-yl]-1,2,4-oxadiazol-5-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [3-[5-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylthiophen-3-yl]-1,2,4-oxadiazol-5-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [3-[5-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylthiophen-3-yl]-1,2,4-oxadiazol-5-yl]-pyrrolidin-1-ylmethanone is O=C(c1nc(-c2csc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)c2)no1)N1CCCC1.
What is the InChIKey of [3-[5-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylthiophen-3-yl]-1,2,4-oxadiazol-5-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is WPCKSYUPGVYAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O4S2/c22-16-5-1-2-6-17(16)25-9-11-27(12-10-25)33(29,30)18-13-15(14-32-18)19-23-20(31-24-19)21(28)26-7-3-4-8-26/h1-2,5-6,13-14H,3-4,7-12H2.
What are the key properties of [3-[5-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylthiophen-3-yl]-1,2,4-oxadiazol-5-yl]-pyrrolidin-1-ylmethanone?
[3-[5-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylthiophen-3-yl]-1,2,4-oxadiazol-5-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 491.57 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylthiophen-3-yl]-1,2,4-oxadiazol-5-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 53126407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).