(5-cyclopropyl-1,2-oxazol-4-yl)-[2-[(4-fluorophenyl)methyl]-3-methyl-4-methylsulfinylphenyl]methanone

C22H20FNO3S — CID 54557923

IUPAC(5-cyclopropyl-1,2-oxazol-4-yl)-[2-[(4-fluorophenyl)methyl]-3-methyl-4-methylsulfinylphenyl]methanone
SMILESCc1c(S(C)=O)ccc(C(=O)c2cnoc2C2CC2)c1Cc1ccc(F)cc1
InChIInChI=1S/C22H20FNO3S/c1-13-18(11-14-3-7-16(23)8-4-14)17(9-10-20(13)28(2)26)21(25)19-12-24-27-22(19)15-5-6-15/h3-4,7-10,12,15H,5-6,11H2,1-2H3
InChIKeyZOLWPIUTDPWYTL-UHFFFAOYSA-N
MW397.47 g/mol
LogP4.56
Rot. Bonds6

About (5-cyclopropyl-1,2-oxazol-4-yl)-[2-[(4-fluorophenyl)methyl]-3-methyl-4-methylsulfinylphenyl]methanone

(5-cyclopropyl-1,2-oxazol-4-yl)-[2-[(4-fluorophenyl)methyl]-3-methyl-4-methylsulfinylphenyl]methanone (PubChem CID 54557923) has the molecular formula C22H20FNO3S and a molecular weight of 397.47 g/mol. Its IUPAC name is (5-cyclopropyl-1,2-oxazol-4-yl)-[2-[(4-fluorophenyl)methyl]-3-methyl-4-methylsulfinylphenyl]methanone.

Molecular Properties

Compound Name(5-cyclopropyl-1,2-oxazol-4-yl)-[2-[(4-fluorophenyl)methyl]-3-methyl-4-methylsulfinylphenyl]methanone
PubChem CID54557923
Molecular FormulaC22H20FNO3S
Molecular Weight397.47 g/mol
Exact Mass397.11
IUPAC Name(5-cyclopropyl-1,2-oxazol-4-yl)-[2-[(4-fluorophenyl)methyl]-3-methyl-4-methylsulfinylphenyl]methanone
SMILESCc1c(S(C)=O)ccc(C(=O)c2cnoc2C2CC2)c1Cc1ccc(F)cc1
InChIInChI=1S/C22H20FNO3S/c1-13-18(11-14-3-7-16(23)8-4-14)17(9-10-20(13)28(2)26)21(25)19-12-24-27-22(19)15-5-6-15/h3-4,7-10,12,15H,5-6,11H2,1-2H3
InChIKeyZOLWPIUTDPWYTL-UHFFFAOYSA-N
XLogP4.56
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-cyclopropyl-1,2-oxazol-4-yl)-[2-[(4-fluorophenyl)methyl]-3-methyl-4-methylsulfinylphenyl]methanone?
The IUPAC name of (5-cyclopropyl-1,2-oxazol-4-yl)-[2-[(4-fluorophenyl)methyl]-3-methyl-4-methylsulfinylphenyl]methanone (CID 54557923) is (5-cyclopropyl-1,2-oxazol-4-yl)-[2-[(4-fluorophenyl)methyl]-3-methyl-4-methylsulfinylphenyl]methanone.
What is the SMILES notation for (5-cyclopropyl-1,2-oxazol-4-yl)-[2-[(4-fluorophenyl)methyl]-3-methyl-4-methylsulfinylphenyl]methanone?
The canonical SMILES for (5-cyclopropyl-1,2-oxazol-4-yl)-[2-[(4-fluorophenyl)methyl]-3-methyl-4-methylsulfinylphenyl]methanone is Cc1c(S(C)=O)ccc(C(=O)c2cnoc2C2CC2)c1Cc1ccc(F)cc1.
What is the InChIKey of (5-cyclopropyl-1,2-oxazol-4-yl)-[2-[(4-fluorophenyl)methyl]-3-methyl-4-methylsulfinylphenyl]methanone?
The InChIKey is ZOLWPIUTDPWYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FNO3S/c1-13-18(11-14-3-7-16(23)8-4-14)17(9-10-20(13)28(2)26)21(25)19-12-24-27-22(19)15-5-6-15/h3-4,7-10,12,15H,5-6,11H2,1-2H3.
What are the key properties of (5-cyclopropyl-1,2-oxazol-4-yl)-[2-[(4-fluorophenyl)methyl]-3-methyl-4-methylsulfinylphenyl]methanone?
(5-cyclopropyl-1,2-oxazol-4-yl)-[2-[(4-fluorophenyl)methyl]-3-methyl-4-methylsulfinylphenyl]methanone has a molecular weight of 397.47 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyclopropyl-1,2-oxazol-4-yl)-[2-[(4-fluorophenyl)methyl]-3-methyl-4-methylsulfinylphenyl]methanone is sourced from PubChem (CID 54557923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).