(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate

C19H19N3O5S2 — CID 27381247

IUPAC(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate
SMILESO=C(OCc1nc(-c2ccsc2)no1)C1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C19H19N3O5S2/c23-19(26-12-17-20-18(21-27-17)15-8-11-28-13-15)14-6-9-22(10-7-14)29(24,25)16-4-2-1-3-5-16/h1-5,8,11,13-14H,6-7,9-10,12H2
InChIKeyXFTOJQSLZSXKKD-UHFFFAOYSA-N
MW433.51 g/mol
LogP2.94
Rot. Bonds6

About (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate

(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate (PubChem CID 27381247) has the molecular formula C19H19N3O5S2 and a molecular weight of 433.51 g/mol. Its IUPAC name is (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate
PubChem CID27381247
Molecular FormulaC19H19N3O5S2
Molecular Weight433.51 g/mol
Exact Mass433.08
IUPAC Name(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate
SMILESO=C(OCc1nc(-c2ccsc2)no1)C1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C19H19N3O5S2/c23-19(26-12-17-20-18(21-27-17)15-8-11-28-13-15)14-6-9-22(10-7-14)29(24,25)16-4-2-1-3-5-16/h1-5,8,11,13-14H,6-7,9-10,12H2
InChIKeyXFTOJQSLZSXKKD-UHFFFAOYSA-N
XLogP2.94
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 52.94
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-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 27382976
(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-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 42983453
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 46517331
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 16600938
[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 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 55422843
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(2-phenyl-1,3-thiazol-4-yl)acetate
CID 55476823
[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
2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methoxy]benzoic acid
CID 43214779
prop-2-ynyl 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 51173015

Frequently Asked Questions

What is the IUPAC name of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate?
The IUPAC name of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate (CID 27381247) is (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate.
What is the SMILES notation for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate?
The canonical SMILES for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate is O=C(OCc1nc(-c2ccsc2)no1)C1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate?
The InChIKey is XFTOJQSLZSXKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5S2/c23-19(26-12-17-20-18(21-27-17)15-8-11-28-13-15)14-6-9-22(10-7-14)29(24,25)16-4-2-1-3-5-16/h1-5,8,11,13-14H,6-7,9-10,12H2.
What are the key properties of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate?
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate has a molecular weight of 433.51 g/mol, XLogP of 2.94, 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-(benzenesulfonyl)piperidine-4-carboxylate is sourced from PubChem (CID 27381247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).