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

C26H29N7O2S — CID 123906303

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

N-[8-(methylamino)-2-[5-[4-(1-methylpyrazol-4-yl)phenyl]-1H-imidazol-2-yl]-8-oxooctylidene]-1,3-thiazole-5-carboxamide (PubChem CID 123906303) has the molecular formula C26H29N7O2S and a molecular weight of 503.63 g/mol. Its IUPAC name is N-[8-(methylamino)-2-[5-[4-(1-methylpyrazol-4-yl)phenyl]-1H-imidazol-2-yl]-8-oxooctylidene]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[8-(methylamino)-2-[5-[4-(1-methylpyrazol-4-yl)phenyl]-1H-imidazol-2-yl]-8-oxooctylidene]-1,3-thiazole-5-carboxamide
• PubChem CID: 123906303
• Molecular Formula: C26H29N7O2S
• Molecular Weight: 503.63 g/mol
• Exact Mass: 503.21
• IUPAC Name: N-[8-(methylamino)-2-[5-[4-(1-methylpyrazol-4-yl)phenyl]-1H-imidazol-2-yl]-8-oxooctylidene]-1,3-thiazole-5-carboxamide
• SMILES: CNC(=O)CCCCCC(/C=N/C(=O)c1cncs1)c1ncc(-c2ccc(-c3cnn(C)c3)cc2)[nH]1
• InChI: InChI=1S/C26H29N7O2S/c1-27-24(34)7-5-3-4-6-20(12-30-26(35)23-15-28-17-36-23)25-29-14-22(32-25)19-10-8-18(9-11-19)21-13-31-33(2)16-21/h8-17,20H,3-7H2,1-2H3,(H,27,34)(H,29,32)/b30-12+
• InChIKey: NSMGWGIJWHLOFS-PNQUVVCRSA-N
• XLogP: 4.62
• TPSA: 117.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.63
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[8-(methylamino)-2-[5-[4-(1-methylpyrazol-4-yl)phenyl]-1H-imidazol-2-yl]-8-oxooctylidene]-1,3-thiazole-5-carboxamide (CID 123906303) is N-[8-(methylamino)-2-[5-[4-(1-methylpyrazol-4-yl)phenyl]-1H-imidazol-2-yl]-8-oxooctylidene]-1,3-thiazole-5-carboxamide.

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

The canonical SMILES for N-[8-(methylamino)-2-[5-[4-(1-methylpyrazol-4-yl)phenyl]-1H-imidazol-2-yl]-8-oxooctylidene]-1,3-thiazole-5-carboxamide is CNC(=O)CCCCCC(/C=N/C(=O)c1cncs1)c1ncc(-c2ccc(-c3cnn(C)c3)cc2)[nH]1.

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

The InChIKey is NSMGWGIJWHLOFS-PNQUVVCRSA-N. The full InChI is InChI=1S/C26H29N7O2S/c1-27-24(34)7-5-3-4-6-20(12-30-26(35)23-15-28-17-36-23)25-29-14-22(32-25)19-10-8-18(9-11-19)21-13-31-33(2)16-21/h8-17,20H,3-7H2,1-2H3,(H,27,34)(H,29,32)/b30-12+.

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

N-[8-(methylamino)-2-[5-[4-(1-methylpyrazol-4-yl)phenyl]-1H-imidazol-2-yl]-8-oxooctylidene]-1,3-thiazole-5-carboxamide has a molecular weight of 503.63 g/mol, XLogP of 4.62, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[8-(methylamino)-2-[5-[4-(1-methylpyrazol-4-yl)phenyl]-1H-imidazol-2-yl]-8-oxooctylidene]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 123906303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).