(Z)-2-hydroxy-N-[4-methyl-5-(2-methylpropyl)-1,3-thiazol-2-yl]-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]prop-2-enamide

C23H24N6O3S — CID 168974524

About (Z)-2-hydroxy-N-[4-methyl-5-(2-methylpropyl)-1,3-thiazol-2-yl]-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]prop-2-enamide

(Z)-2-hydroxy-N-[4-methyl-5-(2-methylpropyl)-1,3-thiazol-2-yl]-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]prop-2-enamide (PubChem CID 168974524) has the molecular formula C23H24N6O3S and a molecular weight of 464.55 g/mol. Its IUPAC name is (Z)-2-hydroxy-N-[4-methyl-5-(2-methylpropyl)-1,3-thiazol-2-yl]-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-hydroxy-N-[4-methyl-5-(2-methylpropyl)-1,3-thiazol-2-yl]-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]prop-2-enamide
• PubChem CID: 168974524
• Molecular Formula: C23H24N6O3S
• Molecular Weight: 464.55 g/mol
• Exact Mass: 464.16
• IUPAC Name: (Z)-2-hydroxy-N-[4-methyl-5-(2-methylpropyl)-1,3-thiazol-2-yl]-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]prop-2-enamide
• SMILES: Cc1nc(-c2ccc3ccnc(N/C=C(\O)C(=O)Nc4nc(C)c(CC(C)C)s4)c3c2)no1
• InChI: InChI=1S/C23H24N6O3S/c1-12(2)9-19-13(3)26-23(33-19)28-22(31)18(30)11-25-21-17-10-16(20-27-14(4)32-29-20)6-5-15(17)7-8-24-21/h5-8,10-12,30H,9H2,1-4H3,(H,24,25)(H,26,28,31)/b18-11-
• InChIKey: KQDRPMCUNYKCCW-WQRHYEAKSA-N
• XLogP: 5.01
• TPSA: 126.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.55
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-hydroxy-N-[4-methyl-5-(2-methylpropyl)-1,3-thiazol-2-yl]-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]prop-2-enamide?

The IUPAC name of (Z)-2-hydroxy-N-[4-methyl-5-(2-methylpropyl)-1,3-thiazol-2-yl]-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]prop-2-enamide (CID 168974524) is (Z)-2-hydroxy-N-[4-methyl-5-(2-methylpropyl)-1,3-thiazol-2-yl]-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]prop-2-enamide.

What is the SMILES notation for (Z)-2-hydroxy-N-[4-methyl-5-(2-methylpropyl)-1,3-thiazol-2-yl]-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]prop-2-enamide?

The canonical SMILES for (Z)-2-hydroxy-N-[4-methyl-5-(2-methylpropyl)-1,3-thiazol-2-yl]-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]prop-2-enamide is Cc1nc(-c2ccc3ccnc(N/C=C(\O)C(=O)Nc4nc(C)c(CC(C)C)s4)c3c2)no1.

What is the InChIKey of (Z)-2-hydroxy-N-[4-methyl-5-(2-methylpropyl)-1,3-thiazol-2-yl]-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]prop-2-enamide?

The InChIKey is KQDRPMCUNYKCCW-WQRHYEAKSA-N. The full InChI is InChI=1S/C23H24N6O3S/c1-12(2)9-19-13(3)26-23(33-19)28-22(31)18(30)11-25-21-17-10-16(20-27-14(4)32-29-20)6-5-15(17)7-8-24-21/h5-8,10-12,30H,9H2,1-4H3,(H,24,25)(H,26,28,31)/b18-11-.

What are the key properties of (Z)-2-hydroxy-N-[4-methyl-5-(2-methylpropyl)-1,3-thiazol-2-yl]-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]prop-2-enamide?

(Z)-2-hydroxy-N-[4-methyl-5-(2-methylpropyl)-1,3-thiazol-2-yl]-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]prop-2-enamide has a molecular weight of 464.55 g/mol, XLogP of 5.01, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-hydroxy-N-[4-methyl-5-(2-methylpropyl)-1,3-thiazol-2-yl]-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]prop-2-enamide is sourced from PubChem (CID 168974524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).