(4R)-4-[3-[7-pyrrolidin-1-yl-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]imidazolidin-2-one

C18H16F3N5O2S2 — CID 178006133

IUPAC(4R)-4-[3-[7-pyrrolidin-1-yl-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]imidazolidin-2-one
SMILESO=C1NC[C@H](c2nc(-c3sc4c(N5CCCC5)cccc4c3SC(F)(F)F)no2)N1
InChIInChI=1S/C18H16F3N5O2S2/c19-18(20,21)30-13-9-4-3-5-11(26-6-1-2-7-26)12(9)29-14(13)15-24-16(28-25-15)10-8-22-17(27)23-10/h3-5,10H,1-2,6-8H2,(H2,22,23,27)/t10-/m1/s1
InChIKeyWYXNIQZSZYYBJK-SNVBAGLBSA-N
MW455.49 g/mol
LogP4.52
Rot. Bonds4

About (4R)-4-[3-[7-pyrrolidin-1-yl-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]imidazolidin-2-one

(4R)-4-[3-[7-pyrrolidin-1-yl-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]imidazolidin-2-one (PubChem CID 178006133) has the molecular formula C18H16F3N5O2S2 and a molecular weight of 455.49 g/mol. Its IUPAC name is (4R)-4-[3-[7-pyrrolidin-1-yl-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]imidazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[3-[7-pyrrolidin-1-yl-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]imidazolidin-2-one
PubChem CID178006133
Molecular FormulaC18H16F3N5O2S2
Molecular Weight455.49 g/mol
Exact Mass455.07
IUPAC Name(4R)-4-[3-[7-pyrrolidin-1-yl-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]imidazolidin-2-one
SMILESO=C1NC[C@H](c2nc(-c3sc4c(N5CCCC5)cccc4c3SC(F)(F)F)no2)N1
InChIInChI=1S/C18H16F3N5O2S2/c19-18(20,21)30-13-9-4-3-5-11(26-6-1-2-7-26)12(9)29-14(13)15-24-16(28-25-15)10-8-22-17(27)23-10/h3-5,10H,1-2,6-8H2,(H2,22,23,27)/t10-/m1/s1
InChIKeyWYXNIQZSZYYBJK-SNVBAGLBSA-N
XLogP4.52
TPSA83.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4R)-4-[3-[7-pyrrolidin-1-yl-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]imidazolidin-2-one with MolForge

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Related Compounds

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)-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
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-[[(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
(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
(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
(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,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
(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
2-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3H-quinazolin-4-one
CID 137260637
(4S)-4-(3-bromo-2-fluorophenyl)imidazolidin-2-one
CID 130707431

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-[7-pyrrolidin-1-yl-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]imidazolidin-2-one?
The IUPAC name of (4R)-4-[3-[7-pyrrolidin-1-yl-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]imidazolidin-2-one (CID 178006133) is (4R)-4-[3-[7-pyrrolidin-1-yl-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]imidazolidin-2-one.
What is the SMILES notation for (4R)-4-[3-[7-pyrrolidin-1-yl-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]imidazolidin-2-one?
The canonical SMILES for (4R)-4-[3-[7-pyrrolidin-1-yl-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]imidazolidin-2-one is O=C1NC[C@H](c2nc(-c3sc4c(N5CCCC5)cccc4c3SC(F)(F)F)no2)N1.
What is the InChIKey of (4R)-4-[3-[7-pyrrolidin-1-yl-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]imidazolidin-2-one?
The InChIKey is WYXNIQZSZYYBJK-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H16F3N5O2S2/c19-18(20,21)30-13-9-4-3-5-11(26-6-1-2-7-26)12(9)29-14(13)15-24-16(28-25-15)10-8-22-17(27)23-10/h3-5,10H,1-2,6-8H2,(H2,22,23,27)/t10-/m1/s1.
What are the key properties of (4R)-4-[3-[7-pyrrolidin-1-yl-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]imidazolidin-2-one?
(4R)-4-[3-[7-pyrrolidin-1-yl-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]imidazolidin-2-one has a molecular weight of 455.49 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[3-[7-pyrrolidin-1-yl-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]imidazolidin-2-one is sourced from PubChem (CID 178006133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).