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

C22H16F2N2O2S — CID 93015559

IUPAC[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCC[C@@H]1c1nc2cc(-c3ccc(F)cc3F)ccc2o1
InChIInChI=1S/C22H16F2N2O2S/c23-14-6-7-15(16(24)12-14)13-5-8-19-17(11-13)25-21(28-19)18-3-1-9-26(18)22(27)20-4-2-10-29-20/h2,4-8,10-12,18H,1,3,9H2/t18-/m1/s1
InChIKeyMMJBLHMGLMZCEB-GOSISDBHSA-N
MW410.45 g/mol
LogP5.81
Rot. Bonds3

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

[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone (PubChem CID 93015559) has the molecular formula C22H16F2N2O2S and a molecular weight of 410.45 g/mol. Its IUPAC name is [(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
PubChem CID93015559
Molecular FormulaC22H16F2N2O2S
Molecular Weight410.45 g/mol
Exact Mass410.09
IUPAC Name[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCC[C@@H]1c1nc2cc(-c3ccc(F)cc3F)ccc2o1
InChIInChI=1S/C22H16F2N2O2S/c23-14-6-7-15(16(24)12-14)13-5-8-19-17(11-13)25-21(28-19)18-3-1-9-26(18)22(27)20-4-2-10-29-20/h2,4-8,10-12,18H,1,3,9H2/t18-/m1/s1
InChIKeyMMJBLHMGLMZCEB-GOSISDBHSA-N
XLogP5.81
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.45
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone (CID 93015559) is [(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1CCC[C@@H]1c1nc2cc(-c3ccc(F)cc3F)ccc2o1.
What is the InChIKey of [(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is MMJBLHMGLMZCEB-GOSISDBHSA-N. The full InChI is InChI=1S/C22H16F2N2O2S/c23-14-6-7-15(16(24)12-14)13-5-8-19-17(11-13)25-21(28-19)18-3-1-9-26(18)22(27)20-4-2-10-29-20/h2,4-8,10-12,18H,1,3,9H2/t18-/m1/s1.
What are the key properties of [(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone?
[(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 410.45 g/mol, XLogP of 5.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[5-(2,4-difluorophenyl)-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 93015559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).