5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C26H28N4O3S — CID 67284202

About 5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 67284202) has the molecular formula C26H28N4O3S and a molecular weight of 476.60 g/mol. Its IUPAC name is 5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
• PubChem CID: 67284202
• Molecular Formula: C26H28N4O3S
• Molecular Weight: 476.60 g/mol
• Exact Mass: 476.19
• IUPAC Name: 5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
• SMILES: CC(C)CC1c2cccc(-c3nnc(-c4ccc(OC(C)C)c(C#N)c4)s3)c2CCN1C(=O)O
• InChI: InChI=1S/C26H28N4O3S/c1-15(2)12-22-20-6-5-7-21(19(20)10-11-30(22)26(31)32)25-29-28-24(34-25)17-8-9-23(33-16(3)4)18(13-17)14-27/h5-9,13,15-16,22H,10-12H2,1-4H3,(H,31,32)
• InChIKey: DNIMYXJRRHSKCR-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 99.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.60
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?

The IUPAC name of 5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 67284202) is 5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

What is the SMILES notation for 5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?

The canonical SMILES for 5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is CC(C)CC1c2cccc(-c3nnc(-c4ccc(OC(C)C)c(C#N)c4)s3)c2CCN1C(=O)O.

What is the InChIKey of 5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?

The InChIKey is DNIMYXJRRHSKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3S/c1-15(2)12-22-20-6-5-7-21(19(20)10-11-30(22)26(31)32)25-29-28-24(34-25)17-8-9-23(33-16(3)4)18(13-17)14-27/h5-9,13,15-16,22H,10-12H2,1-4H3,(H,31,32).

What are the key properties of 5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?

5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 476.60 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 67284202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).