5-[3-[[3-[(4-fluorophenyl)methyl]-1,3-diazinan-1-yl]sulfonyl]-4-methylphenyl]-3-methyl-1,2-oxazole

C22H24FN3O3S — CID 20935020

IUPAC5-[3-[[3-[(4-fluorophenyl)methyl]-1,3-diazinan-1-yl]sulfonyl]-4-methylphenyl]-3-methyl-1,2-oxazole
SMILESCc1cc(-c2ccc(C)c(S(=O)(=O)N3CCCN(Cc4ccc(F)cc4)C3)c2)on1
InChIInChI=1S/C22H24FN3O3S/c1-16-4-7-19(21-12-17(2)24-29-21)13-22(16)30(27,28)26-11-3-10-25(15-26)14-18-5-8-20(23)9-6-18/h4-9,12-13H,3,10-11,14-15H2,1-2H3
InChIKeyLRWIXANAFZNCGW-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.95
Rot. Bonds5

About 5-[3-[[3-[(4-fluorophenyl)methyl]-1,3-diazinan-1-yl]sulfonyl]-4-methylphenyl]-3-methyl-1,2-oxazole

5-[3-[[3-[(4-fluorophenyl)methyl]-1,3-diazinan-1-yl]sulfonyl]-4-methylphenyl]-3-methyl-1,2-oxazole (PubChem CID 20935020) has the molecular formula C22H24FN3O3S and a molecular weight of 429.52 g/mol. Its IUPAC name is 5-[3-[[3-[(4-fluorophenyl)methyl]-1,3-diazinan-1-yl]sulfonyl]-4-methylphenyl]-3-methyl-1,2-oxazole.

Molecular Properties

Compound Name5-[3-[[3-[(4-fluorophenyl)methyl]-1,3-diazinan-1-yl]sulfonyl]-4-methylphenyl]-3-methyl-1,2-oxazole
PubChem CID20935020
Molecular FormulaC22H24FN3O3S
Molecular Weight429.52 g/mol
Exact Mass429.15
IUPAC Name5-[3-[[3-[(4-fluorophenyl)methyl]-1,3-diazinan-1-yl]sulfonyl]-4-methylphenyl]-3-methyl-1,2-oxazole
SMILESCc1cc(-c2ccc(C)c(S(=O)(=O)N3CCCN(Cc4ccc(F)cc4)C3)c2)on1
InChIInChI=1S/C22H24FN3O3S/c1-16-4-7-19(21-12-17(2)24-29-21)13-22(16)30(27,28)26-11-3-10-25(15-26)14-18-5-8-20(23)9-6-18/h4-9,12-13H,3,10-11,14-15H2,1-2H3
InChIKeyLRWIXANAFZNCGW-UHFFFAOYSA-N
XLogP3.95
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[3-[(4-fluorophenyl)methyl]-1,3-diazinan-1-yl]sulfonyl]-4-methylphenyl]-3-methyl-1,2-oxazole?
The IUPAC name of 5-[3-[[3-[(4-fluorophenyl)methyl]-1,3-diazinan-1-yl]sulfonyl]-4-methylphenyl]-3-methyl-1,2-oxazole (CID 20935020) is 5-[3-[[3-[(4-fluorophenyl)methyl]-1,3-diazinan-1-yl]sulfonyl]-4-methylphenyl]-3-methyl-1,2-oxazole.
What is the SMILES notation for 5-[3-[[3-[(4-fluorophenyl)methyl]-1,3-diazinan-1-yl]sulfonyl]-4-methylphenyl]-3-methyl-1,2-oxazole?
The canonical SMILES for 5-[3-[[3-[(4-fluorophenyl)methyl]-1,3-diazinan-1-yl]sulfonyl]-4-methylphenyl]-3-methyl-1,2-oxazole is Cc1cc(-c2ccc(C)c(S(=O)(=O)N3CCCN(Cc4ccc(F)cc4)C3)c2)on1.
What is the InChIKey of 5-[3-[[3-[(4-fluorophenyl)methyl]-1,3-diazinan-1-yl]sulfonyl]-4-methylphenyl]-3-methyl-1,2-oxazole?
The InChIKey is LRWIXANAFZNCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O3S/c1-16-4-7-19(21-12-17(2)24-29-21)13-22(16)30(27,28)26-11-3-10-25(15-26)14-18-5-8-20(23)9-6-18/h4-9,12-13H,3,10-11,14-15H2,1-2H3.
What are the key properties of 5-[3-[[3-[(4-fluorophenyl)methyl]-1,3-diazinan-1-yl]sulfonyl]-4-methylphenyl]-3-methyl-1,2-oxazole?
5-[3-[[3-[(4-fluorophenyl)methyl]-1,3-diazinan-1-yl]sulfonyl]-4-methylphenyl]-3-methyl-1,2-oxazole has a molecular weight of 429.52 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[3-[(4-fluorophenyl)methyl]-1,3-diazinan-1-yl]sulfonyl]-4-methylphenyl]-3-methyl-1,2-oxazole is sourced from PubChem (CID 20935020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).