(3S,5R)-5-[3-[7-[[(1S,2R,3S,5R)-2-fluoro-8-oxabicyclo[3.2.1]octan-3-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]-3-hydroxypyrrolidin-2-one

C22H20F4N4O4S2 — CID 178006311

IUPAC(3S,5R)-5-[3-[7-[[(1S,2R,3S,5R)-2-fluoro-8-oxabicyclo[3.2.1]octan-3-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]-3-hydroxypyrrolidin-2-one
SMILESO=C1N[C@@H](c2nc(-c3sc4c(N[C@H]5C[C@H]6CC[C@H](O6)[C@@H]5F)cccc4c3SC(F)(F)F)no2)C[C@@H]1O
InChIInChI=1S/C22H20F4N4O4S2/c23-15-11(6-8-4-5-14(15)33-8)27-10-3-1-2-9-16(10)35-18(17(9)36-22(24,25)26)19-29-21(34-30-19)12-7-13(31)20(32)28-12/h1-3,8,11-15,27,31H,4-7H2,(H,28,32)/t8-,11+,12-,13+,14+,15-/m1/s1
InChIKeyXRQPVODVKKQQDA-KQXWWFQMSA-N
MW544.55 g/mol
LogP4.55
Rot. Bonds5

About (3S,5R)-5-[3-[7-[[(1S,2R,3S,5R)-2-fluoro-8-oxabicyclo[3.2.1]octan-3-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]-3-hydroxypyrrolidin-2-one

(3S,5R)-5-[3-[7-[[(1S,2R,3S,5R)-2-fluoro-8-oxabicyclo[3.2.1]octan-3-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]-3-hydroxypyrrolidin-2-one (PubChem CID 178006311) has the molecular formula C22H20F4N4O4S2 and a molecular weight of 544.55 g/mol. Its IUPAC name is (3S,5R)-5-[3-[7-[[(1S,2R,3S,5R)-2-fluoro-8-oxabicyclo[3.2.1]octan-3-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]-3-hydroxypyrrolidin-2-one.

Molecular Properties

Compound Name(3S,5R)-5-[3-[7-[[(1S,2R,3S,5R)-2-fluoro-8-oxabicyclo[3.2.1]octan-3-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]-3-hydroxypyrrolidin-2-one
PubChem CID178006311
Molecular FormulaC22H20F4N4O4S2
Molecular Weight544.55 g/mol
Exact Mass544.09
IUPAC Name(3S,5R)-5-[3-[7-[[(1S,2R,3S,5R)-2-fluoro-8-oxabicyclo[3.2.1]octan-3-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]-3-hydroxypyrrolidin-2-one
SMILESO=C1N[C@@H](c2nc(-c3sc4c(N[C@H]5C[C@H]6CC[C@H](O6)[C@@H]5F)cccc4c3SC(F)(F)F)no2)C[C@@H]1O
InChIInChI=1S/C22H20F4N4O4S2/c23-15-11(6-8-4-5-14(15)33-8)27-10-3-1-2-9-16(10)35-18(17(9)36-22(24,25)26)19-29-21(34-30-19)12-7-13(31)20(32)28-12/h1-3,8,11-15,27,31H,4-7H2,(H,28,32)/t8-,11+,12-,13+,14+,15-/m1/s1
InChIKeyXRQPVODVKKQQDA-KQXWWFQMSA-N
XLogP4.55
TPSA109.51 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.55
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3S,5R)-5-[3-[7-[[(1S,2R,3S,5R)-2-fluoro-8-oxabicyclo[3.2.1]octan-3-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]-3-hydroxypyrrolidin-2-one with MolForge

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Related Compounds

(3S,5R)-5-[3-[7-[[(1S,2R,3R,5R)-2-fluoro-8-oxabicyclo[3.2.1]octan-3-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]-3-methoxypyrrolidin-2-one
CID 178006151
(3R,5R)-5-[3-[7-[[(3S,4R)-3-fluoro-1-propan-2-ylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]-3-hydroxypyrrolidin-2-one
CID 178006304
(4R)-4-[3-[7-[[(3R,4R)-3-fluorooxan-4-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]-1,3-oxazolidin-2-one
CID 178006308
(4R)-4-[3-[7-[[(3R,4S)-4-fluoro-1-methylsulfonylpiperidin-3-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]imidazolidin-2-one
CID 178006333
(4R,5R)-5-[3-[7-[[(3S,4R)-3-fluoro-1-propan-2-ylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]-4-hydroxypyrrolidin-2-one
CID 178006168
4-[3-[7-[(1-propan-2-ylpiperidin-4-yl)amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]imidazolidin-2-one
CID 178006300
(5R)-5-[3-[7-[[(3R)-4,4-difluoro-1-methylpiperidin-3-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 178006132
4-[3-[7-amino-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]-5-methylimidazolidin-2-one
CID 178006328
(4R)-4-[3-[7-pyrrolidin-1-yl-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]imidazolidin-2-one
CID 178006133
(5R)-5-[3-[7-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]morpholin-3-one
CID 178006188
(E)-3-amino-2-(tert-butyliminomethyl)-N-[[4-[7-[(3-fluoro-1-methylpiperidin-4-yl)amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,3-oxazol-2-yl]methyl]prop-2-enamide
CID 176992523
8-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)quinolin-4-amine
CID 133369119

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-[3-[7-[[(1S,2R,3S,5R)-2-fluoro-8-oxabicyclo[3.2.1]octan-3-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]-3-hydroxypyrrolidin-2-one?
The IUPAC name of (3S,5R)-5-[3-[7-[[(1S,2R,3S,5R)-2-fluoro-8-oxabicyclo[3.2.1]octan-3-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]-3-hydroxypyrrolidin-2-one (CID 178006311) is (3S,5R)-5-[3-[7-[[(1S,2R,3S,5R)-2-fluoro-8-oxabicyclo[3.2.1]octan-3-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]-3-hydroxypyrrolidin-2-one.
What is the SMILES notation for (3S,5R)-5-[3-[7-[[(1S,2R,3S,5R)-2-fluoro-8-oxabicyclo[3.2.1]octan-3-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]-3-hydroxypyrrolidin-2-one?
The canonical SMILES for (3S,5R)-5-[3-[7-[[(1S,2R,3S,5R)-2-fluoro-8-oxabicyclo[3.2.1]octan-3-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]-3-hydroxypyrrolidin-2-one is O=C1N[C@@H](c2nc(-c3sc4c(N[C@H]5C[C@H]6CC[C@H](O6)[C@@H]5F)cccc4c3SC(F)(F)F)no2)C[C@@H]1O.
What is the InChIKey of (3S,5R)-5-[3-[7-[[(1S,2R,3S,5R)-2-fluoro-8-oxabicyclo[3.2.1]octan-3-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]-3-hydroxypyrrolidin-2-one?
The InChIKey is XRQPVODVKKQQDA-KQXWWFQMSA-N. The full InChI is InChI=1S/C22H20F4N4O4S2/c23-15-11(6-8-4-5-14(15)33-8)27-10-3-1-2-9-16(10)35-18(17(9)36-22(24,25)26)19-29-21(34-30-19)12-7-13(31)20(32)28-12/h1-3,8,11-15,27,31H,4-7H2,(H,28,32)/t8-,11+,12-,13+,14+,15-/m1/s1.
What are the key properties of (3S,5R)-5-[3-[7-[[(1S,2R,3S,5R)-2-fluoro-8-oxabicyclo[3.2.1]octan-3-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]-3-hydroxypyrrolidin-2-one?
(3S,5R)-5-[3-[7-[[(1S,2R,3S,5R)-2-fluoro-8-oxabicyclo[3.2.1]octan-3-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]-3-hydroxypyrrolidin-2-one has a molecular weight of 544.55 g/mol, XLogP of 4.55, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-[3-[7-[[(1S,2R,3S,5R)-2-fluoro-8-oxabicyclo[3.2.1]octan-3-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]-3-hydroxypyrrolidin-2-one is sourced from PubChem (CID 178006311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).