1-[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-phenylsulfanylethanone

C25H20F2N2O2S — CID 93015595

IUPAC1-[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-phenylsulfanylethanone
SMILESO=C(CSc1ccccc1)N1CCC[C@@H]1c1nc2cc(-c3ccc(F)cc3F)ccc2o1
InChIInChI=1S/C25H20F2N2O2S/c26-17-9-10-19(20(27)14-17)16-8-11-23-21(13-16)28-25(31-23)22-7-4-12-29(22)24(30)15-32-18-5-2-1-3-6-18/h1-3,5-6,8-11,13-14,22H,4,7,12,15H2/t22-/m1/s1
InChIKeyUGQLSYGQZURWAU-JOCHJYFZSA-N
MW450.51 g/mol
LogP6.23
Rot. Bonds5

About 1-[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-phenylsulfanylethanone

1-[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-phenylsulfanylethanone (PubChem CID 93015595) has the molecular formula C25H20F2N2O2S and a molecular weight of 450.51 g/mol. Its IUPAC name is 1-[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-phenylsulfanylethanone.

Molecular Properties

Compound Name1-[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-phenylsulfanylethanone
PubChem CID93015595
Molecular FormulaC25H20F2N2O2S
Molecular Weight450.51 g/mol
Exact Mass450.12
IUPAC Name1-[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-phenylsulfanylethanone
SMILESO=C(CSc1ccccc1)N1CCC[C@@H]1c1nc2cc(-c3ccc(F)cc3F)ccc2o1
InChIInChI=1S/C25H20F2N2O2S/c26-17-9-10-19(20(27)14-17)16-8-11-23-21(13-16)28-25(31-23)22-7-4-12-29(22)24(30)15-32-18-5-2-1-3-6-18/h1-3,5-6,8-11,13-14,22H,4,7,12,15H2/t22-/m1/s1
InChIKeyUGQLSYGQZURWAU-JOCHJYFZSA-N
XLogP6.23
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.51
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-phenylsulfanylethanone
CID 93015596
1-[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 93015605
3-chloro-1-[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]propan-1-one
CID 93015604
cyclopropyl-[(2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone
CID 93015557
1-[2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 46107362
1-[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]heptan-1-one
CID 93015587
[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(3-fluorophenyl)methanone
CID 93015575
2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(2-fluorophenyl)pyrrolidine-1-carboxamide
CID 46107645
2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-ethylpyrrolidine-1-carboxamide
CID 46107637
[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 93015559
N-(2,4-difluorophenyl)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide
CID 46107648
(2S)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]-N-(3-fluorophenyl)pyrrolidine-1-carboxamide
CID 93016064

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-phenylsulfanylethanone?
The IUPAC name of 1-[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-phenylsulfanylethanone (CID 93015595) is 1-[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-phenylsulfanylethanone.
What is the SMILES notation for 1-[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-phenylsulfanylethanone?
The canonical SMILES for 1-[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-phenylsulfanylethanone is O=C(CSc1ccccc1)N1CCC[C@@H]1c1nc2cc(-c3ccc(F)cc3F)ccc2o1.
What is the InChIKey of 1-[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-phenylsulfanylethanone?
The InChIKey is UGQLSYGQZURWAU-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H20F2N2O2S/c26-17-9-10-19(20(27)14-17)16-8-11-23-21(13-16)28-25(31-23)22-7-4-12-29(22)24(30)15-32-18-5-2-1-3-6-18/h1-3,5-6,8-11,13-14,22H,4,7,12,15H2/t22-/m1/s1.
What are the key properties of 1-[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-phenylsulfanylethanone?
1-[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-phenylsulfanylethanone has a molecular weight of 450.51 g/mol, XLogP of 6.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-phenylsulfanylethanone is sourced from PubChem (CID 93015595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).