3-[[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]sulfamoyl]propanoic acid

C24H24N4O6S — CID 58344674

IUPAC3-[[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]sulfamoyl]propanoic acid
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NS(=O)(=O)CCC(=O)O)no2)cc1C#N
InChIInChI=1S/C24H24N4O6S/c1-14(2)33-21-9-6-15(12-16(21)13-25)24-26-23(27-34-24)19-5-3-4-18-17(19)7-8-20(18)28-35(31,32)11-10-22(29)30/h3-6,9,12,14,20,28H,7-8,10-11H2,1-2H3,(H,29,30)/t20-/m0/s1
InChIKeyDPVRGIIWMXVBIM-FQEVSTJZSA-N
MW496.55 g/mol
LogP3.44
Rot. Bonds9

About 3-[[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]sulfamoyl]propanoic acid

3-[[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]sulfamoyl]propanoic acid (PubChem CID 58344674) has the molecular formula C24H24N4O6S and a molecular weight of 496.55 g/mol. Its IUPAC name is 3-[[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]sulfamoyl]propanoic acid.

Molecular Properties

Compound Name3-[[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]sulfamoyl]propanoic acid
PubChem CID58344674
Molecular FormulaC24H24N4O6S
Molecular Weight496.55 g/mol
Exact Mass496.14
IUPAC Name3-[[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]sulfamoyl]propanoic acid
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NS(=O)(=O)CCC(=O)O)no2)cc1C#N
InChIInChI=1S/C24H24N4O6S/c1-14(2)33-21-9-6-15(12-16(21)13-25)24-26-23(27-34-24)19-5-3-4-18-17(19)7-8-20(18)28-35(31,32)11-10-22(29)30/h3-6,9,12,14,20,28H,7-8,10-11H2,1-2H3,(H,29,30)/t20-/m0/s1
InChIKeyDPVRGIIWMXVBIM-FQEVSTJZSA-N
XLogP3.44
TPSA155.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.55
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]sulfamoyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]sulfamoyl]propanoic acid?
The IUPAC name of 3-[[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]sulfamoyl]propanoic acid (CID 58344674) is 3-[[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]sulfamoyl]propanoic acid.
What is the SMILES notation for 3-[[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]sulfamoyl]propanoic acid?
The canonical SMILES for 3-[[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]sulfamoyl]propanoic acid is CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NS(=O)(=O)CCC(=O)O)no2)cc1C#N.
What is the InChIKey of 3-[[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]sulfamoyl]propanoic acid?
The InChIKey is DPVRGIIWMXVBIM-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H24N4O6S/c1-14(2)33-21-9-6-15(12-16(21)13-25)24-26-23(27-34-24)19-5-3-4-18-17(19)7-8-20(18)28-35(31,32)11-10-22(29)30/h3-6,9,12,14,20,28H,7-8,10-11H2,1-2H3,(H,29,30)/t20-/m0/s1.
What are the key properties of 3-[[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]sulfamoyl]propanoic acid?
3-[[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]sulfamoyl]propanoic acid has a molecular weight of 496.55 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]sulfamoyl]propanoic acid is sourced from PubChem (CID 58344674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).