ethyl (3R)-1-[5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophen-3-yl]sulfonylpiperidine-3-carboxylate

C21H22FN3O5S2 — CID 94090908

IUPACethyl (3R)-1-[5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophen-3-yl]sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc(-c3nc(-c4cccc(F)c4)no3)sc2C)C1
InChIInChI=1S/C21H22FN3O5S2/c1-3-29-21(26)15-7-5-9-25(12-15)32(27,28)18-11-17(31-13(18)2)20-23-19(24-30-20)14-6-4-8-16(22)10-14/h4,6,8,10-11,15H,3,5,7,9,12H2,1-2H3/t15-/m1/s1
InChIKeyIDBVVFQCCKLYHM-OAHLLOKOSA-N
MW479.56 g/mol
LogP3.88
Rot. Bonds6

About ethyl (3R)-1-[5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophen-3-yl]sulfonylpiperidine-3-carboxylate

ethyl (3R)-1-[5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophen-3-yl]sulfonylpiperidine-3-carboxylate (PubChem CID 94090908) has the molecular formula C21H22FN3O5S2 and a molecular weight of 479.56 g/mol. Its IUPAC name is ethyl (3R)-1-[5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophen-3-yl]sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophen-3-yl]sulfonylpiperidine-3-carboxylate
PubChem CID94090908
Molecular FormulaC21H22FN3O5S2
Molecular Weight479.56 g/mol
Exact Mass479.10
IUPAC Nameethyl (3R)-1-[5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophen-3-yl]sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc(-c3nc(-c4cccc(F)c4)no3)sc2C)C1
InChIInChI=1S/C21H22FN3O5S2/c1-3-29-21(26)15-7-5-9-25(12-15)32(27,28)18-11-17(31-13(18)2)20-23-19(24-30-20)14-6-4-8-16(22)10-14/h4,6,8,10-11,15H,3,5,7,9,12H2,1-2H3/t15-/m1/s1
InChIKeyIDBVVFQCCKLYHM-OAHLLOKOSA-N
XLogP3.88
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-[4-(azepan-1-ylsulfonyl)-5-methylthiophen-2-yl]-3-phenyl-1,2,4-oxadiazole
CID 50822010
ethyl (3S)-1-(3-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 81307363
N,N-diethyl-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophene-3-sulfonamide
CID 50821371
1-[5-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonyl-N-(3-fluorophenyl)piperidine-3-carboxamide
CID 53042530
N-(3-fluorophenyl)-1-[2-methyl-5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)thiophen-3-yl]sulfonylpiperidine-3-carboxamide
CID 53042469
(3R)-1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidine-3-carboxylic acid
CID 92863922
N-(4-ethoxyphenyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophene-3-sulfonamide
CID 50821332
N-(4-fluorophenyl)-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)thiophen-3-yl]sulfonylpiperidine-3-carboxamide
CID 53042406
(3S)-N-(2-ethoxyphenyl)-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)thiophen-3-yl]sulfonylpiperidine-3-carboxamide
CID 93068330
(3S)-1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonyl-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 93075482
N-(4-ethoxyphenyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N,2-dimethylthiophene-3-sulfonamide
CID 50821197
ethyl 1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidine-4-carboxylate
CID 53041550

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophen-3-yl]sulfonylpiperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophen-3-yl]sulfonylpiperidine-3-carboxylate (CID 94090908) is ethyl (3R)-1-[5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophen-3-yl]sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophen-3-yl]sulfonylpiperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophen-3-yl]sulfonylpiperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc(-c3nc(-c4cccc(F)c4)no3)sc2C)C1.
What is the InChIKey of ethyl (3R)-1-[5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophen-3-yl]sulfonylpiperidine-3-carboxylate?
The InChIKey is IDBVVFQCCKLYHM-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H22FN3O5S2/c1-3-29-21(26)15-7-5-9-25(12-15)32(27,28)18-11-17(31-13(18)2)20-23-19(24-30-20)14-6-4-8-16(22)10-14/h4,6,8,10-11,15H,3,5,7,9,12H2,1-2H3/t15-/m1/s1.
What are the key properties of ethyl (3R)-1-[5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophen-3-yl]sulfonylpiperidine-3-carboxylate?
ethyl (3R)-1-[5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophen-3-yl]sulfonylpiperidine-3-carboxylate has a molecular weight of 479.56 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylthiophen-3-yl]sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 94090908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).