N-[2-[5-[3-amino-4-(2-methylhydrazinyl)phenyl]-1H-imidazol-2-yl]-8-(methylamino)-8-oxooctyl]-1,3-thiazole-5-carboxamide

C23H32N8O2S — CID 123951744

About N-[2-[5-[3-amino-4-(2-methylhydrazinyl)phenyl]-1H-imidazol-2-yl]-8-(methylamino)-8-oxooctyl]-1,3-thiazole-5-carboxamide

N-[2-[5-[3-amino-4-(2-methylhydrazinyl)phenyl]-1H-imidazol-2-yl]-8-(methylamino)-8-oxooctyl]-1,3-thiazole-5-carboxamide (PubChem CID 123951744) has the molecular formula C23H32N8O2S and a molecular weight of 484.63 g/mol. Its IUPAC name is N-[2-[5-[3-amino-4-(2-methylhydrazinyl)phenyl]-1H-imidazol-2-yl]-8-(methylamino)-8-oxooctyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[5-[3-amino-4-(2-methylhydrazinyl)phenyl]-1H-imidazol-2-yl]-8-(methylamino)-8-oxooctyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 123951744
• Molecular Formula: C23H32N8O2S
• Molecular Weight: 484.63 g/mol
• Exact Mass: 484.24
• IUPAC Name: N-[2-[5-[3-amino-4-(2-methylhydrazinyl)phenyl]-1H-imidazol-2-yl]-8-(methylamino)-8-oxooctyl]-1,3-thiazole-5-carboxamide
• SMILES: CNNc1ccc(-c2cnc(C(CCCCCC(=O)NC)CNC(=O)c3cncs3)[nH]2)cc1N
• InChI: InChI=1S/C23H32N8O2S/c1-25-21(32)7-5-3-4-6-16(11-29-23(33)20-13-27-14-34-20)22-28-12-19(30-22)15-8-9-18(31-26-2)17(24)10-15/h8-10,12-14,16,26,31H,3-7,11,24H2,1-2H3,(H,25,32)(H,28,30)(H,29,33)
• InChIKey: VVMJZDKHSMCDQE-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 149.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.63
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[3-amino-4-(2-methylhydrazinyl)phenyl]-1H-imidazol-2-yl]-8-(methylamino)-8-oxooctyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[2-[5-[3-amino-4-(2-methylhydrazinyl)phenyl]-1H-imidazol-2-yl]-8-(methylamino)-8-oxooctyl]-1,3-thiazole-5-carboxamide (CID 123951744) is N-[2-[5-[3-amino-4-(2-methylhydrazinyl)phenyl]-1H-imidazol-2-yl]-8-(methylamino)-8-oxooctyl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[2-[5-[3-amino-4-(2-methylhydrazinyl)phenyl]-1H-imidazol-2-yl]-8-(methylamino)-8-oxooctyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[2-[5-[3-amino-4-(2-methylhydrazinyl)phenyl]-1H-imidazol-2-yl]-8-(methylamino)-8-oxooctyl]-1,3-thiazole-5-carboxamide is CNNc1ccc(-c2cnc(C(CCCCCC(=O)NC)CNC(=O)c3cncs3)[nH]2)cc1N.

What is the InChIKey of N-[2-[5-[3-amino-4-(2-methylhydrazinyl)phenyl]-1H-imidazol-2-yl]-8-(methylamino)-8-oxooctyl]-1,3-thiazole-5-carboxamide?

The InChIKey is VVMJZDKHSMCDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N8O2S/c1-25-21(32)7-5-3-4-6-16(11-29-23(33)20-13-27-14-34-20)22-28-12-19(30-22)15-8-9-18(31-26-2)17(24)10-15/h8-10,12-14,16,26,31H,3-7,11,24H2,1-2H3,(H,25,32)(H,28,30)(H,29,33).

What are the key properties of N-[2-[5-[3-amino-4-(2-methylhydrazinyl)phenyl]-1H-imidazol-2-yl]-8-(methylamino)-8-oxooctyl]-1,3-thiazole-5-carboxamide?

N-[2-[5-[3-amino-4-(2-methylhydrazinyl)phenyl]-1H-imidazol-2-yl]-8-(methylamino)-8-oxooctyl]-1,3-thiazole-5-carboxamide has a molecular weight of 484.63 g/mol, XLogP of 2.87, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-[3-amino-4-(2-methylhydrazinyl)phenyl]-1H-imidazol-2-yl]-8-(methylamino)-8-oxooctyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 123951744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).