3-[5-[5-[4-(2,3-dihydrothiophen-3-yl)-3-methylphenyl]-1,2,4-oxadiazol-3-yl]-1,3-dihydroisoindol-2-yl]cyclobutane-1-carboxylic acid

C26H25N3O3S — CID 70949655

About 3-[5-[5-[4-(2,3-dihydrothiophen-3-yl)-3-methylphenyl]-1,2,4-oxadiazol-3-yl]-1,3-dihydroisoindol-2-yl]cyclobutane-1-carboxylic acid

3-[5-[5-[4-(2,3-dihydrothiophen-3-yl)-3-methylphenyl]-1,2,4-oxadiazol-3-yl]-1,3-dihydroisoindol-2-yl]cyclobutane-1-carboxylic acid (PubChem CID 70949655) has the molecular formula C26H25N3O3S and a molecular weight of 459.57 g/mol. Its IUPAC name is 3-[5-[5-[4-(2,3-dihydrothiophen-3-yl)-3-methylphenyl]-1,2,4-oxadiazol-3-yl]-1,3-dihydroisoindol-2-yl]cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[5-[5-[4-(2,3-dihydrothiophen-3-yl)-3-methylphenyl]-1,2,4-oxadiazol-3-yl]-1,3-dihydroisoindol-2-yl]cyclobutane-1-carboxylic acid
• PubChem CID: 70949655
• Molecular Formula: C26H25N3O3S
• Molecular Weight: 459.57 g/mol
• Exact Mass: 459.16
• IUPAC Name: 3-[5-[5-[4-(2,3-dihydrothiophen-3-yl)-3-methylphenyl]-1,2,4-oxadiazol-3-yl]-1,3-dihydroisoindol-2-yl]cyclobutane-1-carboxylic acid
• SMILES: Cc1cc(-c2nc(-c3ccc4c(c3)CN(C3CC(C(=O)O)C3)C4)no2)ccc1C1C=CSC1
• InChI: InChI=1S/C26H25N3O3S/c1-15-8-17(4-5-23(15)19-6-7-33-14-19)25-27-24(28-32-25)16-2-3-18-12-29(13-21(18)9-16)22-10-20(11-22)26(30)31/h2-9,19-20,22H,10-14H2,1H3,(H,30,31)
• InChIKey: INZZAMGYUVQYFG-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 79.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.57
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-[4-(2,3-dihydrothiophen-3-yl)-3-methylphenyl]-1,2,4-oxadiazol-3-yl]-1,3-dihydroisoindol-2-yl]cyclobutane-1-carboxylic acid?

The IUPAC name of 3-[5-[5-[4-(2,3-dihydrothiophen-3-yl)-3-methylphenyl]-1,2,4-oxadiazol-3-yl]-1,3-dihydroisoindol-2-yl]cyclobutane-1-carboxylic acid (CID 70949655) is 3-[5-[5-[4-(2,3-dihydrothiophen-3-yl)-3-methylphenyl]-1,2,4-oxadiazol-3-yl]-1,3-dihydroisoindol-2-yl]cyclobutane-1-carboxylic acid.

What is the SMILES notation for 3-[5-[5-[4-(2,3-dihydrothiophen-3-yl)-3-methylphenyl]-1,2,4-oxadiazol-3-yl]-1,3-dihydroisoindol-2-yl]cyclobutane-1-carboxylic acid?

The canonical SMILES for 3-[5-[5-[4-(2,3-dihydrothiophen-3-yl)-3-methylphenyl]-1,2,4-oxadiazol-3-yl]-1,3-dihydroisoindol-2-yl]cyclobutane-1-carboxylic acid is Cc1cc(-c2nc(-c3ccc4c(c3)CN(C3CC(C(=O)O)C3)C4)no2)ccc1C1C=CSC1.

What is the InChIKey of 3-[5-[5-[4-(2,3-dihydrothiophen-3-yl)-3-methylphenyl]-1,2,4-oxadiazol-3-yl]-1,3-dihydroisoindol-2-yl]cyclobutane-1-carboxylic acid?

The InChIKey is INZZAMGYUVQYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3S/c1-15-8-17(4-5-23(15)19-6-7-33-14-19)25-27-24(28-32-25)16-2-3-18-12-29(13-21(18)9-16)22-10-20(11-22)26(30)31/h2-9,19-20,22H,10-14H2,1H3,(H,30,31).

What are the key properties of 3-[5-[5-[4-(2,3-dihydrothiophen-3-yl)-3-methylphenyl]-1,2,4-oxadiazol-3-yl]-1,3-dihydroisoindol-2-yl]cyclobutane-1-carboxylic acid?

3-[5-[5-[4-(2,3-dihydrothiophen-3-yl)-3-methylphenyl]-1,2,4-oxadiazol-3-yl]-1,3-dihydroisoindol-2-yl]cyclobutane-1-carboxylic acid has a molecular weight of 459.57 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[5-[4-(2,3-dihydrothiophen-3-yl)-3-methylphenyl]-1,2,4-oxadiazol-3-yl]-1,3-dihydroisoindol-2-yl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 70949655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).