(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

C23H22F4N4O4S2 — CID 178006151

IUPAC(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
SMILESCO[C@H]1C[C@H](c2nc(-c3sc4c(N[C@@H]5C[C@H]6CC[C@H](O6)[C@@H]5F)cccc4c3SC(F)(F)F)no2)NC1=O
InChIInChI=1S/C23H22F4N4O4S2/c1-33-15-8-13(29-21(15)32)22-30-20(31-35-22)19-18(37-23(25,26)27)10-3-2-4-11(17(10)36-19)28-12-7-9-5-6-14(34-9)16(12)24/h2-4,9,12-16,28H,5-8H2,1H3,(H,29,32)/t9-,12-,13-,14+,15+,16-/m1/s1
InChIKeyRWGVPNIAHFLQHS-WGBXRIARSA-N
MW558.58 g/mol
LogP5.21
Rot. Bonds6

About (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

(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 (PubChem CID 178006151) has the molecular formula C23H22F4N4O4S2 and a molecular weight of 558.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID178006151
Molecular FormulaC23H22F4N4O4S2
Molecular Weight558.58 g/mol
Exact Mass558.10
IUPAC Name(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
SMILESCO[C@H]1C[C@H](c2nc(-c3sc4c(N[C@@H]5C[C@H]6CC[C@H](O6)[C@@H]5F)cccc4c3SC(F)(F)F)no2)NC1=O
InChIInChI=1S/C23H22F4N4O4S2/c1-33-15-8-13(29-21(15)32)22-30-20(31-35-22)19-18(37-23(25,26)27)10-3-2-4-11(17(10)36-19)28-12-7-9-5-6-14(34-9)16(12)24/h2-4,9,12-16,28H,5-8H2,1H3,(H,29,32)/t9-,12-,13-,14+,15+,16-/m1/s1
InChIKeyRWGVPNIAHFLQHS-WGBXRIARSA-N
XLogP5.21
TPSA98.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.58
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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-[(1-propan-2-ylpiperidin-4-yl)amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]imidazolidin-2-one
CID 178006300
(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
(4R)-4-[3-[7-pyrrolidin-1-yl-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]imidazolidin-2-one
CID 178006133
4-[3-[7-amino-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]-5-methylimidazolidin-2-one
CID 178006328
(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,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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@H]1C[C@H](c2nc(-c3sc4c(N[C@@H]5C[C@H]6CC[C@H](O6)[C@@H]5F)cccc4c3SC(F)(F)F)no2)NC1=O.
What is the InChIKey of (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?
The InChIKey is RWGVPNIAHFLQHS-WGBXRIARSA-N. The full InChI is InChI=1S/C23H22F4N4O4S2/c1-33-15-8-13(29-21(15)32)22-30-20(31-35-22)19-18(37-23(25,26)27)10-3-2-4-11(17(10)36-19)28-12-7-9-5-6-14(34-9)16(12)24/h2-4,9,12-16,28H,5-8H2,1H3,(H,29,32)/t9-,12-,13-,14+,15+,16-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 558.58 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 178006151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).