(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate

C19H18FN3O5S2 — CID 27382976

IUPAC(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESO=C(OCc1nc(-c2ccsc2)no1)C1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C19H18FN3O5S2/c20-15-3-1-2-4-16(15)30(25,26)23-8-5-13(6-9-23)19(24)27-11-17-21-18(22-28-17)14-7-10-29-12-14/h1-4,7,10,12-13H,5-6,8-9,11H2
InChIKeyGWBJWZVZELYGFB-UHFFFAOYSA-N
MW451.50 g/mol
LogP3.08
Rot. Bonds6

About (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate

(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 27382976) has the molecular formula C19H18FN3O5S2 and a molecular weight of 451.50 g/mol. Its IUPAC name is (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID27382976
Molecular FormulaC19H18FN3O5S2
Molecular Weight451.50 g/mol
Exact Mass451.07
IUPAC Name(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESO=C(OCc1nc(-c2ccsc2)no1)C1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C19H18FN3O5S2/c20-15-3-1-2-4-16(15)30(25,26)23-8-5-13(6-9-23)19(24)27-11-17-21-18(22-28-17)14-7-10-29-12-14/h1-4,7,10,12-13H,5-6,8-9,11H2
InChIKeyGWBJWZVZELYGFB-UHFFFAOYSA-N
XLogP3.08
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 27381247
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 16600938
5-[1-(2-fluorophenyl)sulfonylazetidin-3-yl]-3-thiophen-3-yl-1,2,4-oxadiazole
CID 121097382
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 55641277
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602569
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 46517331
(2-nitrophenyl)methyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55319698
pent-4-ynyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 86827180
[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate
CID 46511554
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-ethylsulfonylpiperidine-4-carboxylate
CID 46609526
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 46623763
(3-methyl-1,2-oxazol-5-yl)methyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 33075196

Frequently Asked Questions

What is the IUPAC name of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate (CID 27382976) is (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate is O=C(OCc1nc(-c2ccsc2)no1)C1CCN(S(=O)(=O)c2ccccc2F)CC1.
What is the InChIKey of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is GWBJWZVZELYGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O5S2/c20-15-3-1-2-4-16(15)30(25,26)23-8-5-13(6-9-23)19(24)27-11-17-21-18(22-28-17)14-7-10-29-12-14/h1-4,7,10,12-13H,5-6,8-9,11H2.
What are the key properties of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate?
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 451.50 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 27382976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).