[4-[5-[3-(ethylsulfonylamino)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl] carbamate

C23H26FN5O5S — CID 174733289

IUPAC[4-[5-[3-(ethylsulfonylamino)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl] carbamate
SMILESCCS(=O)(=O)Nc1cc(-c2nc(-c3ccc(OC(N)=O)c(F)c3)no2)ccc1N1CCCCC1C
InChIInChI=1S/C23H26FN5O5S/c1-3-35(31,32)28-18-13-16(7-9-19(18)29-11-5-4-6-14(29)2)22-26-21(27-34-22)15-8-10-20(17(24)12-15)33-23(25)30/h7-10,12-14,28H,3-6,11H2,1-2H3,(H2,25,30)
InChIKeyHDQKUDGMGLBZRF-UHFFFAOYSA-N
MW503.56 g/mol
LogP4.14
Rot. Bonds7

About [4-[5-[3-(ethylsulfonylamino)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl] carbamate

[4-[5-[3-(ethylsulfonylamino)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl] carbamate (PubChem CID 174733289) has the molecular formula C23H26FN5O5S and a molecular weight of 503.56 g/mol. Its IUPAC name is [4-[5-[3-(ethylsulfonylamino)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl] carbamate.

Molecular Properties

Compound Name[4-[5-[3-(ethylsulfonylamino)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl] carbamate
PubChem CID174733289
Molecular FormulaC23H26FN5O5S
Molecular Weight503.56 g/mol
Exact Mass503.16
IUPAC Name[4-[5-[3-(ethylsulfonylamino)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl] carbamate
SMILESCCS(=O)(=O)Nc1cc(-c2nc(-c3ccc(OC(N)=O)c(F)c3)no2)ccc1N1CCCCC1C
InChIInChI=1S/C23H26FN5O5S/c1-3-35(31,32)28-18-13-16(7-9-19(18)29-11-5-4-6-14(29)2)22-26-21(27-34-22)15-8-10-20(17(24)12-15)33-23(25)30/h7-10,12-14,28H,3-6,11H2,1-2H3,(H2,25,30)
InChIKeyHDQKUDGMGLBZRF-UHFFFAOYSA-N
XLogP4.14
TPSA140.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[5-[3-(ethylsulfonylamino)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl] carbamate?
The IUPAC name of [4-[5-[3-(ethylsulfonylamino)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl] carbamate (CID 174733289) is [4-[5-[3-(ethylsulfonylamino)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl] carbamate.
What is the SMILES notation for [4-[5-[3-(ethylsulfonylamino)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl] carbamate?
The canonical SMILES for [4-[5-[3-(ethylsulfonylamino)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl] carbamate is CCS(=O)(=O)Nc1cc(-c2nc(-c3ccc(OC(N)=O)c(F)c3)no2)ccc1N1CCCCC1C.
What is the InChIKey of [4-[5-[3-(ethylsulfonylamino)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl] carbamate?
The InChIKey is HDQKUDGMGLBZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O5S/c1-3-35(31,32)28-18-13-16(7-9-19(18)29-11-5-4-6-14(29)2)22-26-21(27-34-22)15-8-10-20(17(24)12-15)33-23(25)30/h7-10,12-14,28H,3-6,11H2,1-2H3,(H2,25,30).
What are the key properties of [4-[5-[3-(ethylsulfonylamino)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl] carbamate?
[4-[5-[3-(ethylsulfonylamino)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl] carbamate has a molecular weight of 503.56 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[3-(ethylsulfonylamino)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenyl] carbamate is sourced from PubChem (CID 174733289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).