N-[3-[5-[2-chloro-4-[2-oxo-2-[2-(propan-2-ylamino)ethylamino]ethoxy]phenyl]imidazol-1-yl]-1H-pyrazolo[5,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide

C24H27ClN8O3S — CID 58925719

About N-[3-[5-[2-chloro-4-[2-oxo-2-[2-(propan-2-ylamino)ethylamino]ethoxy]phenyl]imidazol-1-yl]-1H-pyrazolo[5,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide

N-[3-[5-[2-chloro-4-[2-oxo-2-[2-(propan-2-ylamino)ethylamino]ethoxy]phenyl]imidazol-1-yl]-1H-pyrazolo[5,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide (PubChem CID 58925719) has the molecular formula C24H27ClN8O3S and a molecular weight of 543.05 g/mol. Its IUPAC name is N-[3-[5-[2-chloro-4-[2-oxo-2-[2-(propan-2-ylamino)ethylamino]ethoxy]phenyl]imidazol-1-yl]-1H-pyrazolo[5,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[3-[5-[2-chloro-4-[2-oxo-2-[2-(propan-2-ylamino)ethylamino]ethoxy]phenyl]imidazol-1-yl]-1H-pyrazolo[5,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide
• PubChem CID: 58925719
• Molecular Formula: C24H27ClN8O3S
• Molecular Weight: 543.05 g/mol
• Exact Mass: 542.16
• IUPAC Name: N-[3-[5-[2-chloro-4-[2-oxo-2-[2-(propan-2-ylamino)ethylamino]ethoxy]phenyl]imidazol-1-yl]-1H-pyrazolo[5,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide
• SMILES: CC(C)NCCNC(=O)COc1ccc(-c2cncn2-c2n[nH]c3nc(NC(=O)C4CC4)sc23)c(Cl)c1
• InChI: InChI=1S/C24H27ClN8O3S/c1-13(2)27-7-8-28-19(34)11-36-15-5-6-16(17(25)9-15)18-10-26-12-33(18)22-20-21(31-32-22)29-24(37-20)30-23(35)14-3-4-14/h5-6,9-10,12-14,27H,3-4,7-8,11H2,1-2H3,(H,28,34)(H2,29,30,31,32,35)
• InChIKey: IVIOVWKECBQHBV-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 138.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.05
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[2-chloro-4-[2-oxo-2-[2-(propan-2-ylamino)ethylamino]ethoxy]phenyl]imidazol-1-yl]-1H-pyrazolo[5,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide?

The IUPAC name of N-[3-[5-[2-chloro-4-[2-oxo-2-[2-(propan-2-ylamino)ethylamino]ethoxy]phenyl]imidazol-1-yl]-1H-pyrazolo[5,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide (CID 58925719) is N-[3-[5-[2-chloro-4-[2-oxo-2-[2-(propan-2-ylamino)ethylamino]ethoxy]phenyl]imidazol-1-yl]-1H-pyrazolo[5,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[3-[5-[2-chloro-4-[2-oxo-2-[2-(propan-2-ylamino)ethylamino]ethoxy]phenyl]imidazol-1-yl]-1H-pyrazolo[5,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[3-[5-[2-chloro-4-[2-oxo-2-[2-(propan-2-ylamino)ethylamino]ethoxy]phenyl]imidazol-1-yl]-1H-pyrazolo[5,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide is CC(C)NCCNC(=O)COc1ccc(-c2cncn2-c2n[nH]c3nc(NC(=O)C4CC4)sc23)c(Cl)c1.

What is the InChIKey of N-[3-[5-[2-chloro-4-[2-oxo-2-[2-(propan-2-ylamino)ethylamino]ethoxy]phenyl]imidazol-1-yl]-1H-pyrazolo[5,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide?

The InChIKey is IVIOVWKECBQHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN8O3S/c1-13(2)27-7-8-28-19(34)11-36-15-5-6-16(17(25)9-15)18-10-26-12-33(18)22-20-21(31-32-22)29-24(37-20)30-23(35)14-3-4-14/h5-6,9-10,12-14,27H,3-4,7-8,11H2,1-2H3,(H,28,34)(H2,29,30,31,32,35).

What are the key properties of N-[3-[5-[2-chloro-4-[2-oxo-2-[2-(propan-2-ylamino)ethylamino]ethoxy]phenyl]imidazol-1-yl]-1H-pyrazolo[5,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide?

N-[3-[5-[2-chloro-4-[2-oxo-2-[2-(propan-2-ylamino)ethylamino]ethoxy]phenyl]imidazol-1-yl]-1H-pyrazolo[5,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide has a molecular weight of 543.05 g/mol, XLogP of 3.37, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[2-chloro-4-[2-oxo-2-[2-(propan-2-ylamino)ethylamino]ethoxy]phenyl]imidazol-1-yl]-1H-pyrazolo[5,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide is sourced from PubChem (CID 58925719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).