4-[6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylbutanamide

C26H33N5O2S — CID 67472633

About 4-[6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylbutanamide

4-[6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylbutanamide (PubChem CID 67472633) has the molecular formula C26H33N5O2S and a molecular weight of 479.65 g/mol. Its IUPAC name is 4-[6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylbutanamide.

Molecular Properties

• Compound Name: 4-[6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylbutanamide
• PubChem CID: 67472633
• Molecular Formula: C26H33N5O2S
• Molecular Weight: 479.65 g/mol
• Exact Mass: 479.24
• IUPAC Name: 4-[6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylbutanamide
• SMILES: CNC(=O)CCCN1CCc2c(ccc(-c3nnc(-c4ccc(OC(C)C)c(N)c4)s3)c2C)C1
• InChI: InChI=1S/C26H33N5O2S/c1-16(2)33-23-10-8-18(14-22(23)27)25-29-30-26(34-25)21-9-7-19-15-31(12-5-6-24(32)28-4)13-11-20(19)17(21)3/h7-10,14,16H,5-6,11-13,15,27H2,1-4H3,(H,28,32)
• InChIKey: ZRQGGRPZLRJFAZ-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 93.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.65
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylbutanamide?

The IUPAC name of 4-[6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylbutanamide (CID 67472633) is 4-[6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylbutanamide.

What is the SMILES notation for 4-[6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylbutanamide?

The canonical SMILES for 4-[6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylbutanamide is CNC(=O)CCCN1CCc2c(ccc(-c3nnc(-c4ccc(OC(C)C)c(N)c4)s3)c2C)C1.

What is the InChIKey of 4-[6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylbutanamide?

The InChIKey is ZRQGGRPZLRJFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O2S/c1-16(2)33-23-10-8-18(14-22(23)27)25-29-30-26(34-25)21-9-7-19-15-31(12-5-6-24(32)28-4)13-11-20(19)17(21)3/h7-10,14,16H,5-6,11-13,15,27H2,1-4H3,(H,28,32).

What are the key properties of 4-[6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylbutanamide?

4-[6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylbutanamide has a molecular weight of 479.65 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[5-(3-amino-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylbutanamide is sourced from PubChem (CID 67472633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).