3-[[5-[5-[3-methyl-4-(4-methylthiophen-3-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carboxylic acid;hydrochloride

C28H28ClN3O3S — CID 158826976

About 3-[[5-[5-[3-methyl-4-(4-methylthiophen-3-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carboxylic acid;hydrochloride

3-[[5-[5-[3-methyl-4-(4-methylthiophen-3-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carboxylic acid;hydrochloride (PubChem CID 158826976) has the molecular formula C28H28ClN3O3S and a molecular weight of 522.07 g/mol. Its IUPAC name is 3-[[5-[5-[3-methyl-4-(4-methylthiophen-3-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-[[5-[5-[3-methyl-4-(4-methylthiophen-3-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carboxylic acid;hydrochloride
• PubChem CID: 158826976
• Molecular Formula: C28H28ClN3O3S
• Molecular Weight: 522.07 g/mol
• Exact Mass: 521.15
• IUPAC Name: 3-[[5-[5-[3-methyl-4-(4-methylthiophen-3-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carboxylic acid;hydrochloride
• SMILES: Cc1cc(-c2nc(-c3ccc4c(c3)CCC4NC3CC(C(=O)O)C3)no2)ccc1-c1cscc1C.Cl
• InChI: InChI=1S/C28H27N3O3S.ClH/c1-15-9-19(4-6-22(15)24-14-35-13-16(24)2)27-30-26(31-34-27)18-3-7-23-17(10-18)5-8-25(23)29-21-11-20(12-21)28(32)33;/h3-4,6-7,9-10,13-14,20-21,25,29H,5,8,11-12H2,1-2H3,(H,32,33);1H
• InChIKey: MGFJXNLYCKVWKH-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 88.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.07
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[5-[3-methyl-4-(4-methylthiophen-3-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carboxylic acid;hydrochloride?

The IUPAC name of 3-[[5-[5-[3-methyl-4-(4-methylthiophen-3-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carboxylic acid;hydrochloride (CID 158826976) is 3-[[5-[5-[3-methyl-4-(4-methylthiophen-3-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carboxylic acid;hydrochloride.

What is the SMILES notation for 3-[[5-[5-[3-methyl-4-(4-methylthiophen-3-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carboxylic acid;hydrochloride?

The canonical SMILES for 3-[[5-[5-[3-methyl-4-(4-methylthiophen-3-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carboxylic acid;hydrochloride is Cc1cc(-c2nc(-c3ccc4c(c3)CCC4NC3CC(C(=O)O)C3)no2)ccc1-c1cscc1C.Cl.

What is the InChIKey of 3-[[5-[5-[3-methyl-4-(4-methylthiophen-3-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carboxylic acid;hydrochloride?

The InChIKey is MGFJXNLYCKVWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3S.ClH/c1-15-9-19(4-6-22(15)24-14-35-13-16(24)2)27-30-26(31-34-27)18-3-7-23-17(10-18)5-8-25(23)29-21-11-20(12-21)28(32)33;/h3-4,6-7,9-10,13-14,20-21,25,29H,5,8,11-12H2,1-2H3,(H,32,33);1H.

What are the key properties of 3-[[5-[5-[3-methyl-4-(4-methylthiophen-3-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carboxylic acid;hydrochloride?

3-[[5-[5-[3-methyl-4-(4-methylthiophen-3-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carboxylic acid;hydrochloride has a molecular weight of 522.07 g/mol, XLogP of 6.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[5-[3-methyl-4-(4-methylthiophen-3-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]cyclobutane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 158826976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).