3-(3-fluorophenyl)-5-[5-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]thiophen-3-yl]-1,2,4-oxadiazole

C21H16FN3O3S2 — CID 95092100

IUPAC3-(3-fluorophenyl)-5-[5-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]thiophen-3-yl]-1,2,4-oxadiazole
SMILESC[C@H]1Cc2ccccc2N1S(=O)(=O)c1cc(-c2nc(-c3cccc(F)c3)no2)cs1
InChIInChI=1S/C21H16FN3O3S2/c1-13-9-14-5-2-3-8-18(14)25(13)30(26,27)19-11-16(12-29-19)21-23-20(24-28-21)15-6-4-7-17(22)10-15/h2-8,10-13H,9H2,1H3/t13-/m0/s1
InChIKeyQCEJEXLIKKIHNP-ZDUSSCGKSA-N
MW441.51 g/mol
LogP4.74
Rot. Bonds4

About 3-(3-fluorophenyl)-5-[5-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]thiophen-3-yl]-1,2,4-oxadiazole

3-(3-fluorophenyl)-5-[5-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]thiophen-3-yl]-1,2,4-oxadiazole (PubChem CID 95092100) has the molecular formula C21H16FN3O3S2 and a molecular weight of 441.51 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-5-[5-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]thiophen-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-fluorophenyl)-5-[5-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]thiophen-3-yl]-1,2,4-oxadiazole
PubChem CID95092100
Molecular FormulaC21H16FN3O3S2
Molecular Weight441.51 g/mol
Exact Mass441.06
IUPAC Name3-(3-fluorophenyl)-5-[5-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]thiophen-3-yl]-1,2,4-oxadiazole
SMILESC[C@H]1Cc2ccccc2N1S(=O)(=O)c1cc(-c2nc(-c3cccc(F)c3)no2)cs1
InChIInChI=1S/C21H16FN3O3S2/c1-13-9-14-5-2-3-8-18(14)25(13)30(26,27)19-11-16(12-29-19)21-23-20(24-28-21)15-6-4-7-17(22)10-15/h2-8,10-13H,9H2,1H3/t13-/m0/s1
InChIKeyQCEJEXLIKKIHNP-ZDUSSCGKSA-N
XLogP4.74
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-fluorophenyl)-5-(5-pyrrolidin-1-ylsulfonylthiophen-3-yl)-1,2,4-oxadiazole
CID 53126884
4-[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]sulfonylmorpholine
CID 53126936
N-cyclopentyl-4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]thiophene-2-sulfonamide
CID 53126864
1-(2,4-difluorophenyl)sulfonyl-2-methyl-2,3-dihydroindole
CID 3750553
2-methyl-1-thiophen-2-ylsulfonyl-2,3-dihydroindole
CID 2943362
3-(3-fluorophenyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-oxadiazole
CID 139220637
[4-[5-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methanamine;hydrochloride
CID 120893418
5-[5-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]thiophen-2-yl]-1,2-oxazole
CID 53112003
3-[5-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]thiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole
CID 92707358
4-methyl-5-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]-1,3-thiazol-2-amine
CID 63945978
4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]thiophene-2-sulfonamide
CID 155539552
azepan-1-yl-[3-[4-methyl-3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-1,2,4-oxadiazol-5-yl]methanone
CID 95116351

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-5-[5-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]thiophen-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3-fluorophenyl)-5-[5-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]thiophen-3-yl]-1,2,4-oxadiazole (CID 95092100) is 3-(3-fluorophenyl)-5-[5-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]thiophen-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-fluorophenyl)-5-[5-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]thiophen-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-fluorophenyl)-5-[5-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]thiophen-3-yl]-1,2,4-oxadiazole is C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cc(-c2nc(-c3cccc(F)c3)no2)cs1.
What is the InChIKey of 3-(3-fluorophenyl)-5-[5-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]thiophen-3-yl]-1,2,4-oxadiazole?
The InChIKey is QCEJEXLIKKIHNP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H16FN3O3S2/c1-13-9-14-5-2-3-8-18(14)25(13)30(26,27)19-11-16(12-29-19)21-23-20(24-28-21)15-6-4-7-17(22)10-15/h2-8,10-13H,9H2,1H3/t13-/m0/s1.
What are the key properties of 3-(3-fluorophenyl)-5-[5-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]thiophen-3-yl]-1,2,4-oxadiazole?
3-(3-fluorophenyl)-5-[5-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]thiophen-3-yl]-1,2,4-oxadiazole has a molecular weight of 441.51 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-5-[5-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]thiophen-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 95092100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).