6-amino-N-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]hexanamide;formic acid

C27H35N7O4S — CID 168974257

About 6-amino-N-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]hexanamide;formic acid

6-amino-N-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]hexanamide;formic acid (PubChem CID 168974257) has the molecular formula C27H35N7O4S and a molecular weight of 553.69 g/mol. Its IUPAC name is 6-amino-N-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]hexanamide;formic acid.

Molecular Properties

• Compound Name: 6-amino-N-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]hexanamide;formic acid
• PubChem CID: 168974257
• Molecular Formula: C27H35N7O4S
• Molecular Weight: 553.69 g/mol
• Exact Mass: 553.25
• IUPAC Name: 6-amino-N-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]hexanamide;formic acid
• SMILES: Cc1nc(-c2ccc3ccnc(NC(CCCN)CC(=O)Nc4nc(C)c(C(C)(C)C)s4)c3c2)no1.O=CO
• InChI: InChI=1S/C26H33N7O2S.CH2O2/c1-15-22(26(3,4)5)36-25(29-15)32-21(34)14-19(7-6-11-27)31-24-20-13-18(23-30-16(2)35-33-23)9-8-17(20)10-12-28-24;2-1-3/h8-10,12-13,19H,6-7,11,14,27H2,1-5H3,(H,28,31)(H,29,32,34);1H,(H,2,3)
• InChIKey: WUFCKQCAMAQZIQ-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 169.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.69
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]hexanamide;formic acid?

The IUPAC name of 6-amino-N-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]hexanamide;formic acid (CID 168974257) is 6-amino-N-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]hexanamide;formic acid.

What is the SMILES notation for 6-amino-N-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]hexanamide;formic acid?

The canonical SMILES for 6-amino-N-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]hexanamide;formic acid is Cc1nc(-c2ccc3ccnc(NC(CCCN)CC(=O)Nc4nc(C)c(C(C)(C)C)s4)c3c2)no1.O=CO.

What is the InChIKey of 6-amino-N-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]hexanamide;formic acid?

The InChIKey is WUFCKQCAMAQZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O2S.CH2O2/c1-15-22(26(3,4)5)36-25(29-15)32-21(34)14-19(7-6-11-27)31-24-20-13-18(23-30-16(2)35-33-23)9-8-17(20)10-12-28-24;2-1-3/h8-10,12-13,19H,6-7,11,14,27H2,1-5H3,(H,28,31)(H,29,32,34);1H,(H,2,3).

What are the key properties of 6-amino-N-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]hexanamide;formic acid?

6-amino-N-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]hexanamide;formic acid has a molecular weight of 553.69 g/mol, XLogP of 4.90, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-N-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]hexanamide;formic acid is sourced from PubChem (CID 168974257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).