(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

C19H16F4N4O4S2 — CID 178006308

IUPAC(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
SMILESO=C1N[C@@H](c2nc(-c3sc4c(N[C@@H]5CCOC[C@@H]5F)cccc4c3SC(F)(F)F)no2)CO1
InChIInChI=1S/C19H16F4N4O4S2/c20-9-6-29-5-4-10(9)24-11-3-1-2-8-13(11)32-15(14(8)33-19(21,22)23)16-26-17(31-27-16)12-7-30-18(28)25-12/h1-3,9-10,12,24H,4-7H2,(H,25,28)/t9-,10+,12+/m0/s1
InChIKeyLVPUDKUCPULILK-HOSYDEDBSA-N
MW504.49 g/mol
LogP4.88
Rot. Bonds5

About (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

(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 (PubChem CID 178006308) has the molecular formula C19H16F4N4O4S2 and a molecular weight of 504.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID178006308
Molecular FormulaC19H16F4N4O4S2
Molecular Weight504.49 g/mol
Exact Mass504.05
IUPAC Name(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
SMILESO=C1N[C@@H](c2nc(-c3sc4c(N[C@@H]5CCOC[C@@H]5F)cccc4c3SC(F)(F)F)no2)CO1
InChIInChI=1S/C19H16F4N4O4S2/c20-9-6-29-5-4-10(9)24-11-3-1-2-8-13(11)32-15(14(8)33-19(21,22)23)16-26-17(31-27-16)12-7-30-18(28)25-12/h1-3,9-10,12,24H,4-7H2,(H,25,28)/t9-,10+,12+/m0/s1
InChIKeyLVPUDKUCPULILK-HOSYDEDBSA-N
XLogP4.88
TPSA98.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.49
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(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
(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
(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
(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
(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
5-[3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 178010372

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1N[C@@H](c2nc(-c3sc4c(N[C@@H]5CCOC[C@@H]5F)cccc4c3SC(F)(F)F)no2)CO1.
What is the InChIKey of (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?
The InChIKey is LVPUDKUCPULILK-HOSYDEDBSA-N. The full InChI is InChI=1S/C19H16F4N4O4S2/c20-9-6-29-5-4-10(9)24-11-3-1-2-8-13(11)32-15(14(8)33-19(21,22)23)16-26-17(31-27-16)12-7-30-18(28)25-12/h1-3,9-10,12,24H,4-7H2,(H,25,28)/t9-,10+,12+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 504.49 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 178006308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).