1-[2-fluoro-5-[5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-N,N-dimethylmethanamine

C23H27FN4O3S — CID 166355612

IUPAC1-[2-fluoro-5-[5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1cc(-c2noc(Cc3ccc(S(=O)(=O)N4CCCCC4)cc3)n2)ccc1F
InChIInChI=1S/C23H27FN4O3S/c1-27(2)16-19-15-18(8-11-21(19)24)23-25-22(31-26-23)14-17-6-9-20(10-7-17)32(29,30)28-12-4-3-5-13-28/h6-11,15H,3-5,12-14,16H2,1-2H3
InChIKeySBAUDDFCBIAFKW-UHFFFAOYSA-N
MW458.56 g/mol
LogP3.70
Rot. Bonds7

About 1-[2-fluoro-5-[5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-N,N-dimethylmethanamine

1-[2-fluoro-5-[5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-N,N-dimethylmethanamine (PubChem CID 166355612) has the molecular formula C23H27FN4O3S and a molecular weight of 458.56 g/mol. Its IUPAC name is 1-[2-fluoro-5-[5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[2-fluoro-5-[5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-N,N-dimethylmethanamine
PubChem CID166355612
Molecular FormulaC23H27FN4O3S
Molecular Weight458.56 g/mol
Exact Mass458.18
IUPAC Name1-[2-fluoro-5-[5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1cc(-c2noc(Cc3ccc(S(=O)(=O)N4CCCCC4)cc3)n2)ccc1F
InChIInChI=1S/C23H27FN4O3S/c1-27(2)16-19-15-18(8-11-21(19)24)23-25-22(31-26-23)14-17-6-9-20(10-7-17)32(29,30)28-12-4-3-5-13-28/h6-11,15H,3-5,12-14,16H2,1-2H3
InChIKeySBAUDDFCBIAFKW-UHFFFAOYSA-N
XLogP3.70
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-[5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[2-fluoro-5-[5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-N,N-dimethylmethanamine (CID 166355612) is 1-[2-fluoro-5-[5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[2-fluoro-5-[5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[2-fluoro-5-[5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-N,N-dimethylmethanamine is CN(C)Cc1cc(-c2noc(Cc3ccc(S(=O)(=O)N4CCCCC4)cc3)n2)ccc1F.
What is the InChIKey of 1-[2-fluoro-5-[5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-N,N-dimethylmethanamine?
The InChIKey is SBAUDDFCBIAFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O3S/c1-27(2)16-19-15-18(8-11-21(19)24)23-25-22(31-26-23)14-17-6-9-20(10-7-17)32(29,30)28-12-4-3-5-13-28/h6-11,15H,3-5,12-14,16H2,1-2H3.
What are the key properties of 1-[2-fluoro-5-[5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-N,N-dimethylmethanamine?
1-[2-fluoro-5-[5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-N,N-dimethylmethanamine has a molecular weight of 458.56 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-[5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 166355612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).