5-(2-ethoxy-6-fluorophenyl)-3-methyl-1-[[3-(5-methyl-1,3-thiazol-2-yl)phenyl]methyl]pyrrolidin-2-one

C24H25FN2O2S — CID 69084410

IUPAC5-(2-ethoxy-6-fluorophenyl)-3-methyl-1-[[3-(5-methyl-1,3-thiazol-2-yl)phenyl]methyl]pyrrolidin-2-one
SMILESCCOc1cccc(F)c1C1CC(C)C(=O)N1Cc1cccc(-c2ncc(C)s2)c1
InChIInChI=1S/C24H25FN2O2S/c1-4-29-21-10-6-9-19(25)22(21)20-11-15(2)24(28)27(20)14-17-7-5-8-18(12-17)23-26-13-16(3)30-23/h5-10,12-13,15,20H,4,11,14H2,1-3H3
InChIKeyRIRYXIASDPQCQR-UHFFFAOYSA-N
MW424.54 g/mol
LogP5.77
Rot. Bonds6

About 5-(2-ethoxy-6-fluorophenyl)-3-methyl-1-[[3-(5-methyl-1,3-thiazol-2-yl)phenyl]methyl]pyrrolidin-2-one

5-(2-ethoxy-6-fluorophenyl)-3-methyl-1-[[3-(5-methyl-1,3-thiazol-2-yl)phenyl]methyl]pyrrolidin-2-one (PubChem CID 69084410) has the molecular formula C24H25FN2O2S and a molecular weight of 424.54 g/mol. Its IUPAC name is 5-(2-ethoxy-6-fluorophenyl)-3-methyl-1-[[3-(5-methyl-1,3-thiazol-2-yl)phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-(2-ethoxy-6-fluorophenyl)-3-methyl-1-[[3-(5-methyl-1,3-thiazol-2-yl)phenyl]methyl]pyrrolidin-2-one
PubChem CID69084410
Molecular FormulaC24H25FN2O2S
Molecular Weight424.54 g/mol
Exact Mass424.16
IUPAC Name5-(2-ethoxy-6-fluorophenyl)-3-methyl-1-[[3-(5-methyl-1,3-thiazol-2-yl)phenyl]methyl]pyrrolidin-2-one
SMILESCCOc1cccc(F)c1C1CC(C)C(=O)N1Cc1cccc(-c2ncc(C)s2)c1
InChIInChI=1S/C24H25FN2O2S/c1-4-29-21-10-6-9-19(25)22(21)20-11-15(2)24(28)27(20)14-17-7-5-8-18(12-17)23-26-13-16(3)30-23/h5-10,12-13,15,20H,4,11,14H2,1-3H3
InChIKeyRIRYXIASDPQCQR-UHFFFAOYSA-N
XLogP5.77
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-ethoxy-6-fluorophenyl)-3-methyl-1-[[3-(5-methyl-1,3-thiazol-2-yl)phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of 5-(2-ethoxy-6-fluorophenyl)-3-methyl-1-[[3-(5-methyl-1,3-thiazol-2-yl)phenyl]methyl]pyrrolidin-2-one (CID 69084410) is 5-(2-ethoxy-6-fluorophenyl)-3-methyl-1-[[3-(5-methyl-1,3-thiazol-2-yl)phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-(2-ethoxy-6-fluorophenyl)-3-methyl-1-[[3-(5-methyl-1,3-thiazol-2-yl)phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 5-(2-ethoxy-6-fluorophenyl)-3-methyl-1-[[3-(5-methyl-1,3-thiazol-2-yl)phenyl]methyl]pyrrolidin-2-one is CCOc1cccc(F)c1C1CC(C)C(=O)N1Cc1cccc(-c2ncc(C)s2)c1.
What is the InChIKey of 5-(2-ethoxy-6-fluorophenyl)-3-methyl-1-[[3-(5-methyl-1,3-thiazol-2-yl)phenyl]methyl]pyrrolidin-2-one?
The InChIKey is RIRYXIASDPQCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O2S/c1-4-29-21-10-6-9-19(25)22(21)20-11-15(2)24(28)27(20)14-17-7-5-8-18(12-17)23-26-13-16(3)30-23/h5-10,12-13,15,20H,4,11,14H2,1-3H3.
What are the key properties of 5-(2-ethoxy-6-fluorophenyl)-3-methyl-1-[[3-(5-methyl-1,3-thiazol-2-yl)phenyl]methyl]pyrrolidin-2-one?
5-(2-ethoxy-6-fluorophenyl)-3-methyl-1-[[3-(5-methyl-1,3-thiazol-2-yl)phenyl]methyl]pyrrolidin-2-one has a molecular weight of 424.54 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethoxy-6-fluorophenyl)-3-methyl-1-[[3-(5-methyl-1,3-thiazol-2-yl)phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 69084410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).