5-[(2S)-1-[4-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpyrrolidin-2-yl]-3-propan-2-yl-1,2,4-oxadiazole

C16H18N4O4S2 — CID 131904930

IUPAC5-[(2S)-1-[4-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpyrrolidin-2-yl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1noc([C@@H]2CCCN2S(=O)(=O)c2cc(-c3ccno3)cs2)n1
InChIInChI=1S/C16H18N4O4S2/c1-10(2)15-18-16(24-19-15)12-4-3-7-20(12)26(21,22)14-8-11(9-25-14)13-5-6-17-23-13/h5-6,8-10,12H,3-4,7H2,1-2H3/t12-/m0/s1
InChIKeyHZGGHOADDPYKAS-LBPRGKRZSA-N
MW394.48 g/mol
LogP3.44
Rot. Bonds5

About 5-[(2S)-1-[4-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpyrrolidin-2-yl]-3-propan-2-yl-1,2,4-oxadiazole

5-[(2S)-1-[4-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpyrrolidin-2-yl]-3-propan-2-yl-1,2,4-oxadiazole (PubChem CID 131904930) has the molecular formula C16H18N4O4S2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 5-[(2S)-1-[4-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpyrrolidin-2-yl]-3-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(2S)-1-[4-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpyrrolidin-2-yl]-3-propan-2-yl-1,2,4-oxadiazole
PubChem CID131904930
Molecular FormulaC16H18N4O4S2
Molecular Weight394.48 g/mol
Exact Mass394.08
IUPAC Name5-[(2S)-1-[4-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpyrrolidin-2-yl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1noc([C@@H]2CCCN2S(=O)(=O)c2cc(-c3ccno3)cs2)n1
InChIInChI=1S/C16H18N4O4S2/c1-10(2)15-18-16(24-19-15)12-4-3-7-20(12)26(21,22)14-8-11(9-25-14)13-5-6-17-23-13/h5-6,8-10,12H,3-4,7H2,1-2H3/t12-/m0/s1
InChIKeyHZGGHOADDPYKAS-LBPRGKRZSA-N
XLogP3.44
TPSA102.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-(5-piperidin-1-ylsulfonylthiophen-3-yl)-1,2-oxazole
CID 51048399
5-[5-[2-(3-methoxypropyl)piperidin-1-yl]sulfonylthiophen-3-yl]-1,2-oxazole
CID 70729430
5-(1-ethylsulfonylpiperidin-2-yl)-3-propan-2-yl-1,2,4-oxadiazole
CID 56728159
5-[(2S)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonylpyrrolidin-2-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 131900470
3-propan-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 53204191
3-propan-2-yl-5-[(2S)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 91653847
[(2S)-1-methylsulfonylpyrrolidin-2-yl]-[(2S)-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 131930930
3-phenyl-5-[(2S)-1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 93071699
3-(3-chlorophenyl)-5-[1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 53206278
5-[(2R)-1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 95116698
5-[1-(5-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 53206215
3-propan-2-yl-5-[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]-1H-1,2,4-triazole
CID 91653844

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-1-[4-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpyrrolidin-2-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[(2S)-1-[4-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpyrrolidin-2-yl]-3-propan-2-yl-1,2,4-oxadiazole (CID 131904930) is 5-[(2S)-1-[4-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpyrrolidin-2-yl]-3-propan-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(2S)-1-[4-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpyrrolidin-2-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(2S)-1-[4-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpyrrolidin-2-yl]-3-propan-2-yl-1,2,4-oxadiazole is CC(C)c1noc([C@@H]2CCCN2S(=O)(=O)c2cc(-c3ccno3)cs2)n1.
What is the InChIKey of 5-[(2S)-1-[4-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpyrrolidin-2-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The InChIKey is HZGGHOADDPYKAS-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18N4O4S2/c1-10(2)15-18-16(24-19-15)12-4-3-7-20(12)26(21,22)14-8-11(9-25-14)13-5-6-17-23-13/h5-6,8-10,12H,3-4,7H2,1-2H3/t12-/m0/s1.
What are the key properties of 5-[(2S)-1-[4-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpyrrolidin-2-yl]-3-propan-2-yl-1,2,4-oxadiazole?
5-[(2S)-1-[4-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpyrrolidin-2-yl]-3-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 394.48 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-1-[4-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpyrrolidin-2-yl]-3-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 131904930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).