N-[3-[5-[2-chloro-4-[2-(2-methoxyethylamino)-2-oxoethoxy]phenyl]imidazol-1-yl]-1H-pyrazolo[5,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide

C22H22ClN7O4S — CID 58925699

About N-[3-[5-[2-chloro-4-[2-(2-methoxyethylamino)-2-oxoethoxy]phenyl]imidazol-1-yl]-1H-pyrazolo[5,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide

N-[3-[5-[2-chloro-4-[2-(2-methoxyethylamino)-2-oxoethoxy]phenyl]imidazol-1-yl]-1H-pyrazolo[5,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide (PubChem CID 58925699) has the molecular formula C22H22ClN7O4S and a molecular weight of 515.98 g/mol. Its IUPAC name is N-[3-[5-[2-chloro-4-[2-(2-methoxyethylamino)-2-oxoethoxy]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-(2-methoxyethylamino)-2-oxoethoxy]phenyl]imidazol-1-yl]-1H-pyrazolo[5,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide
• PubChem CID: 58925699
• Molecular Formula: C22H22ClN7O4S
• Molecular Weight: 515.98 g/mol
• Exact Mass: 515.11
• IUPAC Name: N-[3-[5-[2-chloro-4-[2-(2-methoxyethylamino)-2-oxoethoxy]phenyl]imidazol-1-yl]-1H-pyrazolo[5,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide
• SMILES: COCCNC(=O)COc1ccc(-c2cncn2-c2n[nH]c3nc(NC(=O)C4CC4)sc23)c(Cl)c1
• InChI: InChI=1S/C22H22ClN7O4S/c1-33-7-6-25-17(31)10-34-13-4-5-14(15(23)8-13)16-9-24-11-30(16)20-18-19(28-29-20)26-22(35-18)27-21(32)12-2-3-12/h4-5,8-9,11-12H,2-3,6-7,10H2,1H3,(H,25,31)(H2,26,27,28,29,32)
• InChIKey: ZQZIWPBKWQGCHO-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 136.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.98
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	3
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-(2-methoxyethylamino)-2-oxoethoxy]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-(2-methoxyethylamino)-2-oxoethoxy]phenyl]imidazol-1-yl]-1H-pyrazolo[5,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide (CID 58925699) is N-[3-[5-[2-chloro-4-[2-(2-methoxyethylamino)-2-oxoethoxy]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-(2-methoxyethylamino)-2-oxoethoxy]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-(2-methoxyethylamino)-2-oxoethoxy]phenyl]imidazol-1-yl]-1H-pyrazolo[5,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide is COCCNC(=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-(2-methoxyethylamino)-2-oxoethoxy]phenyl]imidazol-1-yl]-1H-pyrazolo[5,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide?

The InChIKey is ZQZIWPBKWQGCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN7O4S/c1-33-7-6-25-17(31)10-34-13-4-5-14(15(23)8-13)16-9-24-11-30(16)20-18-19(28-29-20)26-22(35-18)27-21(32)12-2-3-12/h4-5,8-9,11-12H,2-3,6-7,10H2,1H3,(H,25,31)(H2,26,27,28,29,32).

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

N-[3-[5-[2-chloro-4-[2-(2-methoxyethylamino)-2-oxoethoxy]phenyl]imidazol-1-yl]-1H-pyrazolo[5,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide has a molecular weight of 515.98 g/mol, XLogP of 3.02, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[2-chloro-4-[2-(2-methoxyethylamino)-2-oxoethoxy]phenyl]imidazol-1-yl]-1H-pyrazolo[5,4-d][1,3]thiazol-5-yl]cyclopropanecarboxamide is sourced from PubChem (CID 58925699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).