1-[(2S)-2-[5-(4-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone

C23H19FN2O2S — CID 93015220

IUPAC1-[(2S)-2-[5-(4-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCC[C@H]1c1nc2cc(-c3ccc(F)cc3)ccc2o1
InChIInChI=1S/C23H19FN2O2S/c24-17-8-5-15(6-9-17)16-7-10-21-19(13-16)25-23(28-21)20-4-1-11-26(20)22(27)14-18-3-2-12-29-18/h2-3,5-10,12-13,20H,1,4,11,14H2/t20-/m0/s1
InChIKeyGKSOYIJDMWSLSG-FQEVSTJZSA-N
MW406.48 g/mol
LogP5.60
Rot. Bonds4

About 1-[(2S)-2-[5-(4-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone

1-[(2S)-2-[5-(4-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone (PubChem CID 93015220) has the molecular formula C23H19FN2O2S and a molecular weight of 406.48 g/mol. Its IUPAC name is 1-[(2S)-2-[5-(4-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[(2S)-2-[5-(4-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone
PubChem CID93015220
Molecular FormulaC23H19FN2O2S
Molecular Weight406.48 g/mol
Exact Mass406.12
IUPAC Name1-[(2S)-2-[5-(4-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCC[C@H]1c1nc2cc(-c3ccc(F)cc3)ccc2o1
InChIInChI=1S/C23H19FN2O2S/c24-17-8-5-15(6-9-17)16-7-10-21-19(13-16)25-23(28-21)20-4-1-11-26(20)22(27)14-18-3-2-12-29-18/h2-3,5-10,12-13,20H,1,4,11,14H2/t20-/m0/s1
InChIKeyGKSOYIJDMWSLSG-FQEVSTJZSA-N
XLogP5.60
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.48
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-fluorophenyl)-1-[(2S)-2-(5-phenyl-1,3-benzoxazol-2-yl)pyrrolidin-1-yl]ethanone
CID 93015293
1-[(2S)-2-[5-(3,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 93015502
1-[2-[5-(4-fluoro-3-methylphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 46107349
1-[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 93015605
1-[2-[5-(3-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]propan-1-one
CID 46107209
2-(4-fluorophenyl)-1-[(2S)-2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]ethanone
CID 93015863
2-(4-fluorophenyl)-1-[(2R)-2-[5-(2-methoxyphenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]ethanone
CID 93015864
[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 93015559
N-benzyl-2-[5-(4-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carboxamide
CID 46107540
[2-[5-[4-(dimethylamino)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-(4-fluorophenyl)methanone
CID 46107445
3-methyl-1-[(2S)-2-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]butan-1-one
CID 93015660
thiophen-2-yl-[(2S)-2-[5-[3-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]methanone
CID 93015395

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[5-(4-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[(2S)-2-[5-(4-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone (CID 93015220) is 1-[(2S)-2-[5-(4-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[(2S)-2-[5-(4-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[(2S)-2-[5-(4-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone is O=C(Cc1cccs1)N1CCC[C@H]1c1nc2cc(-c3ccc(F)cc3)ccc2o1.
What is the InChIKey of 1-[(2S)-2-[5-(4-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is GKSOYIJDMWSLSG-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H19FN2O2S/c24-17-8-5-15(6-9-17)16-7-10-21-19(13-16)25-23(28-21)20-4-1-11-26(20)22(27)14-18-3-2-12-29-18/h2-3,5-10,12-13,20H,1,4,11,14H2/t20-/m0/s1.
What are the key properties of 1-[(2S)-2-[5-(4-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone?
1-[(2S)-2-[5-(4-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 406.48 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[5-(4-fluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 93015220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).