N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide

C21H24N4O2S — CID 86986082

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide (PubChem CID 86986082) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
• PubChem CID: 86986082
• Molecular Formula: C21H24N4O2S
• Molecular Weight: 396.52 g/mol
• Exact Mass: 396.16
• IUPAC Name: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
• SMILES: O=C(CCCc1nc(-c2cccs2)no1)NCCN1CCc2ccccc2C1
• InChI: InChI=1S/C21H24N4O2S/c26-19(8-3-9-20-23-21(24-27-20)18-7-4-14-28-18)22-11-13-25-12-10-16-5-1-2-6-17(16)15-25/h1-2,4-7,14H,3,8-13,15H2,(H,22,26)
• InChIKey: DUXREDUNXJKHCY-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 71.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.52
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide?

The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide (CID 86986082) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide.

What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide?

The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide is O=C(CCCc1nc(-c2cccs2)no1)NCCN1CCc2ccccc2C1.

What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide?

The InChIKey is DUXREDUNXJKHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c26-19(8-3-9-20-23-21(24-27-20)18-7-4-14-28-18)22-11-13-25-12-10-16-5-1-2-6-17(16)15-25/h1-2,4-7,14H,3,8-13,15H2,(H,22,26).

What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide?

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide has a molecular weight of 396.52 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide is sourced from PubChem (CID 86986082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).