1-(4-cyclohexyloxyphenyl)-2-[6-(1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone

C25H23N3O2S — CID 158045156

About 1-(4-cyclohexyloxyphenyl)-2-[6-(1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone

1-(4-cyclohexyloxyphenyl)-2-[6-(1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone (PubChem CID 158045156) has the molecular formula C25H23N3O2S and a molecular weight of 429.55 g/mol. Its IUPAC name is 1-(4-cyclohexyloxyphenyl)-2-[6-(1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-(4-cyclohexyloxyphenyl)-2-[6-(1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone
• PubChem CID: 158045156
• Molecular Formula: C25H23N3O2S
• Molecular Weight: 429.55 g/mol
• Exact Mass: 429.15
• IUPAC Name: 1-(4-cyclohexyloxyphenyl)-2-[6-(1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone
• SMILES: O=C(Cc1cc2cc(-c3nncs3)ccc2cn1)c1ccc(OC2CCCCC2)cc1
• InChI: InChI=1S/C25H23N3O2S/c29-24(17-8-10-23(11-9-17)30-22-4-2-1-3-5-22)14-21-13-20-12-18(25-28-27-16-31-25)6-7-19(20)15-26-21/h6-13,15-16,22H,1-5,14H2
• InChIKey: RJLCVJGEUXZJBK-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 64.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.55
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexyloxyphenyl)-2-[6-(1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone?

The IUPAC name of 1-(4-cyclohexyloxyphenyl)-2-[6-(1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone (CID 158045156) is 1-(4-cyclohexyloxyphenyl)-2-[6-(1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone.

What is the SMILES notation for 1-(4-cyclohexyloxyphenyl)-2-[6-(1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone?

The canonical SMILES for 1-(4-cyclohexyloxyphenyl)-2-[6-(1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone is O=C(Cc1cc2cc(-c3nncs3)ccc2cn1)c1ccc(OC2CCCCC2)cc1.

What is the InChIKey of 1-(4-cyclohexyloxyphenyl)-2-[6-(1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone?

The InChIKey is RJLCVJGEUXZJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2S/c29-24(17-8-10-23(11-9-17)30-22-4-2-1-3-5-22)14-21-13-20-12-18(25-28-27-16-31-25)6-7-19(20)15-26-21/h6-13,15-16,22H,1-5,14H2.

What are the key properties of 1-(4-cyclohexyloxyphenyl)-2-[6-(1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone?

1-(4-cyclohexyloxyphenyl)-2-[6-(1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone has a molecular weight of 429.55 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-cyclohexyloxyphenyl)-2-[6-(1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone is sourced from PubChem (CID 158045156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).