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

C23H30N6O2S — CID 123508481

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

N-[2-[5-[4-(aminomethyl)phenyl]-1H-imidazol-2-yl]-8-(methylamino)-8-oxooctyl]-1,3-thiazole-5-carboxamide (PubChem CID 123508481) has the molecular formula C23H30N6O2S and a molecular weight of 454.60 g/mol. Its IUPAC name is N-[2-[5-[4-(aminomethyl)phenyl]-1H-imidazol-2-yl]-8-(methylamino)-8-oxooctyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[5-[4-(aminomethyl)phenyl]-1H-imidazol-2-yl]-8-(methylamino)-8-oxooctyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 123508481
• Molecular Formula: C23H30N6O2S
• Molecular Weight: 454.60 g/mol
• Exact Mass: 454.22
• IUPAC Name: N-[2-[5-[4-(aminomethyl)phenyl]-1H-imidazol-2-yl]-8-(methylamino)-8-oxooctyl]-1,3-thiazole-5-carboxamide
• SMILES: CNC(=O)CCCCCC(CNC(=O)c1cncs1)c1ncc(-c2ccc(CN)cc2)[nH]1
• InChI: InChI=1S/C23H30N6O2S/c1-25-21(30)6-4-2-3-5-18(12-28-23(31)20-14-26-15-32-20)22-27-13-19(29-22)17-9-7-16(11-24)8-10-17/h7-10,13-15,18H,2-6,11-12,24H2,1H3,(H,25,30)(H,27,29)(H,28,31)
• InChIKey: QUHJZDHBGDDQNV-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 125.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.60
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-[5-[4-(aminomethyl)phenyl]-1H-imidazol-2-yl]-8-(methylamino)-8-oxooctyl]-1,3-thiazole-5-carboxamide (CID 123508481) is N-[2-[5-[4-(aminomethyl)phenyl]-1H-imidazol-2-yl]-8-(methylamino)-8-oxooctyl]-1,3-thiazole-5-carboxamide.

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

The canonical SMILES for N-[2-[5-[4-(aminomethyl)phenyl]-1H-imidazol-2-yl]-8-(methylamino)-8-oxooctyl]-1,3-thiazole-5-carboxamide is CNC(=O)CCCCCC(CNC(=O)c1cncs1)c1ncc(-c2ccc(CN)cc2)[nH]1.

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

The InChIKey is QUHJZDHBGDDQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2S/c1-25-21(30)6-4-2-3-5-18(12-28-23(31)20-14-26-15-32-20)22-27-13-19(29-22)17-9-7-16(11-24)8-10-17/h7-10,13-15,18H,2-6,11-12,24H2,1H3,(H,25,30)(H,27,29)(H,28,31).

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

N-[2-[5-[4-(aminomethyl)phenyl]-1H-imidazol-2-yl]-8-(methylamino)-8-oxooctyl]-1,3-thiazole-5-carboxamide has a molecular weight of 454.60 g/mol, XLogP of 3.20, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-[4-(aminomethyl)phenyl]-1H-imidazol-2-yl]-8-(methylamino)-8-oxooctyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 123508481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).