3-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carbonyl]-2H-isoquinolin-1-one

C23H23N5O3S — CID 78826700

About 3-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carbonyl]-2H-isoquinolin-1-one

3-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carbonyl]-2H-isoquinolin-1-one (PubChem CID 78826700) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is 3-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carbonyl]-2H-isoquinolin-1-one.

Molecular Properties

• Compound Name: 3-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carbonyl]-2H-isoquinolin-1-one
• PubChem CID: 78826700
• Molecular Formula: C23H23N5O3S
• Molecular Weight: 449.54 g/mol
• Exact Mass: 449.15
• IUPAC Name: 3-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carbonyl]-2H-isoquinolin-1-one
• SMILES: O=C(c1cc2ccccc2c(=O)[nH]1)N1CCN(CCCc2nc(-c3cccs3)no2)CC1
• InChI: InChI=1S/C23H23N5O3S/c29-22-17-6-2-1-5-16(17)15-18(24-22)23(30)28-12-10-27(11-13-28)9-3-8-20-25-21(26-31-20)19-7-4-14-32-19/h1-2,4-7,14-15H,3,8-13H2,(H,24,29)
• InChIKey: RRVRJZUYIONORR-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 95.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.54
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carbonyl]-2H-isoquinolin-1-one?

The IUPAC name of 3-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carbonyl]-2H-isoquinolin-1-one (CID 78826700) is 3-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carbonyl]-2H-isoquinolin-1-one.

What is the SMILES notation for 3-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carbonyl]-2H-isoquinolin-1-one?

The canonical SMILES for 3-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carbonyl]-2H-isoquinolin-1-one is O=C(c1cc2ccccc2c(=O)[nH]1)N1CCN(CCCc2nc(-c3cccs3)no2)CC1.

What is the InChIKey of 3-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carbonyl]-2H-isoquinolin-1-one?

The InChIKey is RRVRJZUYIONORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S/c29-22-17-6-2-1-5-16(17)15-18(24-22)23(30)28-12-10-27(11-13-28)9-3-8-20-25-21(26-31-20)19-7-4-14-32-19/h1-2,4-7,14-15H,3,8-13H2,(H,24,29).

What are the key properties of 3-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carbonyl]-2H-isoquinolin-1-one?

3-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carbonyl]-2H-isoquinolin-1-one has a molecular weight of 449.54 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazine-1-carbonyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 78826700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).