2-[(2S)-1-(3,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-5-(5-methylthiophen-2-yl)-1,3,4-oxadiazole

C17H15F2N3O3S2 — CID 92559559

IUPAC2-[(2S)-1-(3,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-5-(5-methylthiophen-2-yl)-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc([C@@H]3CCCN3S(=O)(=O)c3ccc(F)c(F)c3)o2)s1
InChIInChI=1S/C17H15F2N3O3S2/c1-10-4-7-15(26-10)17-21-20-16(25-17)14-3-2-8-22(14)27(23,24)11-5-6-12(18)13(19)9-11/h4-7,9,14H,2-3,8H2,1H3/t14-/m0/s1
InChIKeyNIYMVAKIJSLXCE-AWEZNQCLSA-N
MW411.46 g/mol
LogP3.91
Rot. Bonds4

About 2-[(2S)-1-(3,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-5-(5-methylthiophen-2-yl)-1,3,4-oxadiazole

2-[(2S)-1-(3,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-5-(5-methylthiophen-2-yl)-1,3,4-oxadiazole (PubChem CID 92559559) has the molecular formula C17H15F2N3O3S2 and a molecular weight of 411.46 g/mol. Its IUPAC name is 2-[(2S)-1-(3,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-5-(5-methylthiophen-2-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(2S)-1-(3,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-5-(5-methylthiophen-2-yl)-1,3,4-oxadiazole
PubChem CID92559559
Molecular FormulaC17H15F2N3O3S2
Molecular Weight411.46 g/mol
Exact Mass411.05
IUPAC Name2-[(2S)-1-(3,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-5-(5-methylthiophen-2-yl)-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc([C@@H]3CCCN3S(=O)(=O)c3ccc(F)c(F)c3)o2)s1
InChIInChI=1S/C17H15F2N3O3S2/c1-10-4-7-15(26-10)17-21-20-16(25-17)14-3-2-8-22(14)27(23,24)11-5-6-12(18)13(19)9-11/h4-7,9,14H,2-3,8H2,1H3/t14-/m0/s1
InChIKeyNIYMVAKIJSLXCE-AWEZNQCLSA-N
XLogP3.91
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(3,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-5-(5-methylthiophen-2-yl)-1,3,4-oxadiazole
CID 110217580
2-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-5-(5-methylthiophen-2-yl)-1,3,4-oxadiazole
CID 92558030
2-[(2S)-1-(3,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 92571600
2-[(2R)-1-(3,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 92571599
2-[(2S)-1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 92569582
2-[(3R)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-5-(5-methylthiophen-2-yl)-1,3,4-oxadiazole
CID 92559523
2-[(2S)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 92558047
2-thiophen-2-yl-5-[(2R)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]-1,3,4-oxadiazole
CID 92569579
2-[(2R)-1-(3-chlorophenyl)sulfonylpyrrolidin-2-yl]-5-(4-methyl-1,3-thiazol-5-yl)-1,3,4-oxadiazole
CID 92598859
2-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-5-(6-methyl-3-pyridinyl)-1,3,4-oxadiazole
CID 92558945
2-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-5-methylsulfonyl-1,3,4-oxadiazole
CID 9187917
2-(5-methylthiophen-2-yl)-5-[1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]-1,3,4-oxadiazole
CID 110243137

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(3,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-5-(5-methylthiophen-2-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(2S)-1-(3,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-5-(5-methylthiophen-2-yl)-1,3,4-oxadiazole (CID 92559559) is 2-[(2S)-1-(3,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-5-(5-methylthiophen-2-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(2S)-1-(3,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-5-(5-methylthiophen-2-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(2S)-1-(3,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-5-(5-methylthiophen-2-yl)-1,3,4-oxadiazole is Cc1ccc(-c2nnc([C@@H]3CCCN3S(=O)(=O)c3ccc(F)c(F)c3)o2)s1.
What is the InChIKey of 2-[(2S)-1-(3,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-5-(5-methylthiophen-2-yl)-1,3,4-oxadiazole?
The InChIKey is NIYMVAKIJSLXCE-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H15F2N3O3S2/c1-10-4-7-15(26-10)17-21-20-16(25-17)14-3-2-8-22(14)27(23,24)11-5-6-12(18)13(19)9-11/h4-7,9,14H,2-3,8H2,1H3/t14-/m0/s1.
What are the key properties of 2-[(2S)-1-(3,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-5-(5-methylthiophen-2-yl)-1,3,4-oxadiazole?
2-[(2S)-1-(3,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-5-(5-methylthiophen-2-yl)-1,3,4-oxadiazole has a molecular weight of 411.46 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(3,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-5-(5-methylthiophen-2-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 92559559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).