3,4-dihydro-1H-isoquinolin-2-yl-[(3R)-1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidin-3-yl]methanone

C24H28N4O4S2 — CID 93075617

About 3,4-dihydro-1H-isoquinolin-2-yl-[(3R)-1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidin-3-yl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[(3R)-1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidin-3-yl]methanone (PubChem CID 93075617) has the molecular formula C24H28N4O4S2 and a molecular weight of 500.65 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[(3R)-1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidin-3-yl]methanone.

Molecular Properties

• Compound Name: 3,4-dihydro-1H-isoquinolin-2-yl-[(3R)-1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidin-3-yl]methanone
• PubChem CID: 93075617
• Molecular Formula: C24H28N4O4S2
• Molecular Weight: 500.65 g/mol
• Exact Mass: 500.16
• IUPAC Name: 3,4-dihydro-1H-isoquinolin-2-yl-[(3R)-1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidin-3-yl]methanone
• SMILES: CCc1nc(-c2cc(S(=O)(=O)N3CCC[C@@H](C(=O)N4CCc5ccccc5C4)C3)c(C)s2)no1
• InChI: InChI=1S/C24H28N4O4S2/c1-3-22-25-23(26-32-22)20-13-21(16(2)33-20)34(30,31)28-11-6-9-19(15-28)24(29)27-12-10-17-7-4-5-8-18(17)14-27/h4-5,7-8,13,19H,3,6,9-12,14-15H2,1-2H3/t19-/m1/s1
• InChIKey: KIGKGYPYXIBDOT-LJQANCHMSA-N
• XLogP: 3.65
• TPSA: 96.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.65
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[(3R)-1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidin-3-yl]methanone?

The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[(3R)-1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidin-3-yl]methanone (CID 93075617) is 3,4-dihydro-1H-isoquinolin-2-yl-[(3R)-1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidin-3-yl]methanone.

What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[(3R)-1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidin-3-yl]methanone?

The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[(3R)-1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidin-3-yl]methanone is CCc1nc(-c2cc(S(=O)(=O)N3CCC[C@@H](C(=O)N4CCc5ccccc5C4)C3)c(C)s2)no1.

What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[(3R)-1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidin-3-yl]methanone?

The InChIKey is KIGKGYPYXIBDOT-LJQANCHMSA-N. The full InChI is InChI=1S/C24H28N4O4S2/c1-3-22-25-23(26-32-22)20-13-21(16(2)33-20)34(30,31)28-11-6-9-19(15-28)24(29)27-12-10-17-7-4-5-8-18(17)14-27/h4-5,7-8,13,19H,3,6,9-12,14-15H2,1-2H3/t19-/m1/s1.

What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[(3R)-1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidin-3-yl]methanone?

3,4-dihydro-1H-isoquinolin-2-yl-[(3R)-1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidin-3-yl]methanone has a molecular weight of 500.65 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dihydro-1H-isoquinolin-2-yl-[(3R)-1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidin-3-yl]methanone is sourced from PubChem (CID 93075617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).