N-[2-[5-(6-methoxynaphthalen-2-yl)-1H-imidazol-2-yl]-8-(methylamino)-8-oxooctyl]-1,3-thiazole-5-carboxamide

C27H31N5O3S — CID 123299959

About N-[2-[5-(6-methoxynaphthalen-2-yl)-1H-imidazol-2-yl]-8-(methylamino)-8-oxooctyl]-1,3-thiazole-5-carboxamide

N-[2-[5-(6-methoxynaphthalen-2-yl)-1H-imidazol-2-yl]-8-(methylamino)-8-oxooctyl]-1,3-thiazole-5-carboxamide (PubChem CID 123299959) has the molecular formula C27H31N5O3S and a molecular weight of 505.64 g/mol. Its IUPAC name is N-[2-[5-(6-methoxynaphthalen-2-yl)-1H-imidazol-2-yl]-8-(methylamino)-8-oxooctyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[5-(6-methoxynaphthalen-2-yl)-1H-imidazol-2-yl]-8-(methylamino)-8-oxooctyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 123299959
• Molecular Formula: C27H31N5O3S
• Molecular Weight: 505.64 g/mol
• Exact Mass: 505.21
• IUPAC Name: N-[2-[5-(6-methoxynaphthalen-2-yl)-1H-imidazol-2-yl]-8-(methylamino)-8-oxooctyl]-1,3-thiazole-5-carboxamide
• SMILES: CNC(=O)CCCCCC(CNC(=O)c1cncs1)c1ncc(-c2ccc3cc(OC)ccc3c2)[nH]1
• InChI: InChI=1S/C27H31N5O3S/c1-28-25(33)7-5-3-4-6-21(14-31-27(34)24-16-29-17-36-24)26-30-15-23(32-26)20-9-8-19-13-22(35-2)11-10-18(19)12-20/h8-13,15-17,21H,3-7,14H2,1-2H3,(H,28,33)(H,30,32)(H,31,34)
• InChIKey: UDRXOOLUOXWTDU-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 109.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.64
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
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-(6-methoxynaphthalen-2-yl)-1H-imidazol-2-yl]-8-(methylamino)-8-oxooctyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[2-[5-(6-methoxynaphthalen-2-yl)-1H-imidazol-2-yl]-8-(methylamino)-8-oxooctyl]-1,3-thiazole-5-carboxamide (CID 123299959) is N-[2-[5-(6-methoxynaphthalen-2-yl)-1H-imidazol-2-yl]-8-(methylamino)-8-oxooctyl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[2-[5-(6-methoxynaphthalen-2-yl)-1H-imidazol-2-yl]-8-(methylamino)-8-oxooctyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[2-[5-(6-methoxynaphthalen-2-yl)-1H-imidazol-2-yl]-8-(methylamino)-8-oxooctyl]-1,3-thiazole-5-carboxamide is CNC(=O)CCCCCC(CNC(=O)c1cncs1)c1ncc(-c2ccc3cc(OC)ccc3c2)[nH]1.

What is the InChIKey of N-[2-[5-(6-methoxynaphthalen-2-yl)-1H-imidazol-2-yl]-8-(methylamino)-8-oxooctyl]-1,3-thiazole-5-carboxamide?

The InChIKey is UDRXOOLUOXWTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3S/c1-28-25(33)7-5-3-4-6-21(14-31-27(34)24-16-29-17-36-24)26-30-15-23(32-26)20-9-8-19-13-22(35-2)11-10-18(19)12-20/h8-13,15-17,21H,3-7,14H2,1-2H3,(H,28,33)(H,30,32)(H,31,34).

What are the key properties of N-[2-[5-(6-methoxynaphthalen-2-yl)-1H-imidazol-2-yl]-8-(methylamino)-8-oxooctyl]-1,3-thiazole-5-carboxamide?

N-[2-[5-(6-methoxynaphthalen-2-yl)-1H-imidazol-2-yl]-8-(methylamino)-8-oxooctyl]-1,3-thiazole-5-carboxamide has a molecular weight of 505.64 g/mol, XLogP of 4.91, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-(6-methoxynaphthalen-2-yl)-1H-imidazol-2-yl]-8-(methylamino)-8-oxooctyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 123299959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).