5-[4-[[2-methyl-1-[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]propyl]amino]phenyl]-5-oxopentanoic acid

C27H27N3O4S — CID 161216166

IUPAC5-[4-[[2-methyl-1-[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]propyl]amino]phenyl]-5-oxopentanoic acid
SMILESCC(C)C(Nc1ccc(C(=O)CCCC(=O)O)cc1)c1ccc(-c2noc(-c3cccs3)n2)cc1
InChIInChI=1S/C27H27N3O4S/c1-17(2)25(28-21-14-12-18(13-15-21)22(31)5-3-7-24(32)33)19-8-10-20(11-9-19)26-29-27(34-30-26)23-6-4-16-35-23/h4,6,8-17,25,28H,3,5,7H2,1-2H3,(H,32,33)
InChIKeyUWWVPXJRQSBZLJ-UHFFFAOYSA-N
MW489.60 g/mol
LogP6.71
Rot. Bonds11

About 5-[4-[[2-methyl-1-[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]propyl]amino]phenyl]-5-oxopentanoic acid

5-[4-[[2-methyl-1-[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]propyl]amino]phenyl]-5-oxopentanoic acid (PubChem CID 161216166) has the molecular formula C27H27N3O4S and a molecular weight of 489.60 g/mol. Its IUPAC name is 5-[4-[[2-methyl-1-[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]propyl]amino]phenyl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-[[2-methyl-1-[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]propyl]amino]phenyl]-5-oxopentanoic acid
PubChem CID161216166
Molecular FormulaC27H27N3O4S
Molecular Weight489.60 g/mol
Exact Mass489.17
IUPAC Name5-[4-[[2-methyl-1-[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]propyl]amino]phenyl]-5-oxopentanoic acid
SMILESCC(C)C(Nc1ccc(C(=O)CCCC(=O)O)cc1)c1ccc(-c2noc(-c3cccs3)n2)cc1
InChIInChI=1S/C27H27N3O4S/c1-17(2)25(28-21-14-12-18(13-15-21)22(31)5-3-7-24(32)33)19-8-10-20(11-9-19)26-29-27(34-30-26)23-6-4-16-35-23/h4,6,8-17,25,28H,3,5,7H2,1-2H3,(H,32,33)
InChIKeyUWWVPXJRQSBZLJ-UHFFFAOYSA-N
XLogP6.71
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.60
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[2-methyl-1-[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]propyl]amino]phenyl]-5-oxopentanoic acid?
The IUPAC name of 5-[4-[[2-methyl-1-[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]propyl]amino]phenyl]-5-oxopentanoic acid (CID 161216166) is 5-[4-[[2-methyl-1-[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]propyl]amino]phenyl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[4-[[2-methyl-1-[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]propyl]amino]phenyl]-5-oxopentanoic acid?
The canonical SMILES for 5-[4-[[2-methyl-1-[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]propyl]amino]phenyl]-5-oxopentanoic acid is CC(C)C(Nc1ccc(C(=O)CCCC(=O)O)cc1)c1ccc(-c2noc(-c3cccs3)n2)cc1.
What is the InChIKey of 5-[4-[[2-methyl-1-[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]propyl]amino]phenyl]-5-oxopentanoic acid?
The InChIKey is UWWVPXJRQSBZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4S/c1-17(2)25(28-21-14-12-18(13-15-21)22(31)5-3-7-24(32)33)19-8-10-20(11-9-19)26-29-27(34-30-26)23-6-4-16-35-23/h4,6,8-17,25,28H,3,5,7H2,1-2H3,(H,32,33).
What are the key properties of 5-[4-[[2-methyl-1-[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]propyl]amino]phenyl]-5-oxopentanoic acid?
5-[4-[[2-methyl-1-[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]propyl]amino]phenyl]-5-oxopentanoic acid has a molecular weight of 489.60 g/mol, XLogP of 6.71, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[2-methyl-1-[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]propyl]amino]phenyl]-5-oxopentanoic acid is sourced from PubChem (CID 161216166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).