UJLAYMHQBFEBSU-UHFFFAOYSA-N

C22H25FN4O4S — CID 59606540

IUPACN-[5-[3-(5-fluoro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(2-methylpiperidin-1-yl)phenyl]methanesulfonamide
SMILESCOc1ccc(F)cc1-c1noc(-c2ccc(N3CCCCC3C)c(NS(C)(=O)=O)c2)n1
InChIInChI=1S/C22H25FN4O4S/c1-14-6-4-5-11-27(14)19-9-7-15(12-18(19)26-32(3,28)29)22-24-21(25-31-22)17-13-16(23)8-10-20(17)30-2/h7-10,12-14,26H,4-6,11H2,1-3H3
InChIKeyUJLAYMHQBFEBSU-UHFFFAOYSA-N
MW460.53 g/mol
LogP4.30
Rot. Bonds6

About UJLAYMHQBFEBSU-UHFFFAOYSA-N

UJLAYMHQBFEBSU-UHFFFAOYSA-N (PubChem CID 59606540) has the molecular formula C22H25FN4O4S and a molecular weight of 460.53 g/mol. Its IUPAC name is N-[5-[3-(5-fluoro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(2-methylpiperidin-1-yl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameUJLAYMHQBFEBSU-UHFFFAOYSA-N
PubChem CID59606540
Molecular FormulaC22H25FN4O4S
Molecular Weight460.53 g/mol
Exact Mass460.16
IUPAC NameN-[5-[3-(5-fluoro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(2-methylpiperidin-1-yl)phenyl]methanesulfonamide
SMILESCOc1ccc(F)cc1-c1noc(-c2ccc(N3CCCCC3C)c(NS(C)(=O)=O)c2)n1
InChIInChI=1S/C22H25FN4O4S/c1-14-6-4-5-11-27(14)19-9-7-15(12-18(19)26-32(3,28)29)22-24-21(25-31-22)17-13-16(23)8-10-20(17)30-2/h7-10,12-14,26H,4-6,11H2,1-3H3
InChIKeyUJLAYMHQBFEBSU-UHFFFAOYSA-N
XLogP4.30
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of UJLAYMHQBFEBSU-UHFFFAOYSA-N?
The IUPAC name of UJLAYMHQBFEBSU-UHFFFAOYSA-N (CID 59606540) is N-[5-[3-(5-fluoro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(2-methylpiperidin-1-yl)phenyl]methanesulfonamide.
What is the SMILES notation for UJLAYMHQBFEBSU-UHFFFAOYSA-N?
The canonical SMILES for UJLAYMHQBFEBSU-UHFFFAOYSA-N is COc1ccc(F)cc1-c1noc(-c2ccc(N3CCCCC3C)c(NS(C)(=O)=O)c2)n1.
What is the InChIKey of UJLAYMHQBFEBSU-UHFFFAOYSA-N?
The InChIKey is UJLAYMHQBFEBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O4S/c1-14-6-4-5-11-27(14)19-9-7-15(12-18(19)26-32(3,28)29)22-24-21(25-31-22)17-13-16(23)8-10-20(17)30-2/h7-10,12-14,26H,4-6,11H2,1-3H3.
What are the key properties of UJLAYMHQBFEBSU-UHFFFAOYSA-N?
UJLAYMHQBFEBSU-UHFFFAOYSA-N has a molecular weight of 460.53 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for UJLAYMHQBFEBSU-UHFFFAOYSA-N is sourced from PubChem (CID 59606540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).