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

C28H29N3O4S — CID 159096946

IUPAC5-[4-[[3-methyl-1-[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]butyl]amino]phenyl]-5-oxopentanoic acid
SMILESCC(C)CC(Nc1ccc(C(=O)CCCC(=O)O)cc1)c1ccc(-c2noc(-c3cccs3)n2)cc1
InChIInChI=1S/C28H29N3O4S/c1-18(2)17-23(29-22-14-12-20(13-15-22)24(32)5-3-7-26(33)34)19-8-10-21(11-9-19)27-30-28(35-31-27)25-6-4-16-36-25/h4,6,8-16,18,23,29H,3,5,7,17H2,1-2H3,(H,33,34)
InChIKeyKCUDLTBILLDHTJ-UHFFFAOYSA-N
MW503.62 g/mol
LogP7.10
Rot. Bonds12

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

5-[4-[[3-methyl-1-[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]butyl]amino]phenyl]-5-oxopentanoic acid (PubChem CID 159096946) has the molecular formula C28H29N3O4S and a molecular weight of 503.62 g/mol. Its IUPAC name is 5-[4-[[3-methyl-1-[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]butyl]amino]phenyl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-[[3-methyl-1-[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]butyl]amino]phenyl]-5-oxopentanoic acid
PubChem CID159096946
Molecular FormulaC28H29N3O4S
Molecular Weight503.62 g/mol
Exact Mass503.19
IUPAC Name5-[4-[[3-methyl-1-[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]butyl]amino]phenyl]-5-oxopentanoic acid
SMILESCC(C)CC(Nc1ccc(C(=O)CCCC(=O)O)cc1)c1ccc(-c2noc(-c3cccs3)n2)cc1
InChIInChI=1S/C28H29N3O4S/c1-18(2)17-23(29-22-14-12-20(13-15-22)24(32)5-3-7-26(33)34)19-8-10-21(11-9-19)27-30-28(35-31-27)25-6-4-16-36-25/h4,6,8-16,18,23,29H,3,5,7,17H2,1-2H3,(H,33,34)
InChIKeyKCUDLTBILLDHTJ-UHFFFAOYSA-N
XLogP7.10
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.62
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[3-methyl-1-[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]butyl]amino]phenyl]-5-oxopentanoic acid?
The IUPAC name of 5-[4-[[3-methyl-1-[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]butyl]amino]phenyl]-5-oxopentanoic acid (CID 159096946) is 5-[4-[[3-methyl-1-[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]butyl]amino]phenyl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[4-[[3-methyl-1-[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]butyl]amino]phenyl]-5-oxopentanoic acid?
The canonical SMILES for 5-[4-[[3-methyl-1-[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]butyl]amino]phenyl]-5-oxopentanoic acid is CC(C)CC(Nc1ccc(C(=O)CCCC(=O)O)cc1)c1ccc(-c2noc(-c3cccs3)n2)cc1.
What is the InChIKey of 5-[4-[[3-methyl-1-[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]butyl]amino]phenyl]-5-oxopentanoic acid?
The InChIKey is KCUDLTBILLDHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4S/c1-18(2)17-23(29-22-14-12-20(13-15-22)24(32)5-3-7-26(33)34)19-8-10-21(11-9-19)27-30-28(35-31-27)25-6-4-16-36-25/h4,6,8-16,18,23,29H,3,5,7,17H2,1-2H3,(H,33,34).
What are the key properties of 5-[4-[[3-methyl-1-[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]butyl]amino]phenyl]-5-oxopentanoic acid?
5-[4-[[3-methyl-1-[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]butyl]amino]phenyl]-5-oxopentanoic acid has a molecular weight of 503.62 g/mol, XLogP of 7.10, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[3-methyl-1-[4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)phenyl]butyl]amino]phenyl]-5-oxopentanoic acid is sourced from PubChem (CID 159096946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).