N'-[4-[2-[1-[2-(dimethylamino)ethyl]imidazole-4-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N-phenylpropanediamide

C30H27FN6O4S — CID 45488075

About N'-[4-[2-[1-[2-(dimethylamino)ethyl]imidazole-4-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N-phenylpropanediamide

N'-[4-[2-[1-[2-(dimethylamino)ethyl]imidazole-4-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N-phenylpropanediamide (PubChem CID 45488075) has the molecular formula C30H27FN6O4S and a molecular weight of 586.65 g/mol. Its IUPAC name is N'-[4-[2-[1-[2-(dimethylamino)ethyl]imidazole-4-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N-phenylpropanediamide.

Molecular Properties

• Compound Name: N'-[4-[2-[1-[2-(dimethylamino)ethyl]imidazole-4-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N-phenylpropanediamide
• PubChem CID: 45488075
• Molecular Formula: C30H27FN6O4S
• Molecular Weight: 586.65 g/mol
• Exact Mass: 586.18
• IUPAC Name: N'-[4-[2-[1-[2-(dimethylamino)ethyl]imidazole-4-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N-phenylpropanediamide
• SMILES: CN(C)CCn1cnc(C(=O)c2cc3nccc(Oc4ccc(NC(=O)CC(=O)Nc5ccccc5)cc4F)c3s2)c1
• InChI: InChI=1S/C30H27FN6O4S/c1-36(2)12-13-37-17-23(33-18-37)29(40)26-15-22-30(42-26)25(10-11-32-22)41-24-9-8-20(14-21(24)31)35-28(39)16-27(38)34-19-6-4-3-5-7-19/h3-11,14-15,17-18H,12-13,16H2,1-2H3,(H,34,38)(H,35,39)
• InChIKey: NXHDXFKJDNLGQF-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 118.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.65
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[4-[2-[1-[2-(dimethylamino)ethyl]imidazole-4-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N-phenylpropanediamide?

The IUPAC name of N'-[4-[2-[1-[2-(dimethylamino)ethyl]imidazole-4-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N-phenylpropanediamide (CID 45488075) is N'-[4-[2-[1-[2-(dimethylamino)ethyl]imidazole-4-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N-phenylpropanediamide.

What is the SMILES notation for N'-[4-[2-[1-[2-(dimethylamino)ethyl]imidazole-4-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N-phenylpropanediamide?

The canonical SMILES for N'-[4-[2-[1-[2-(dimethylamino)ethyl]imidazole-4-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N-phenylpropanediamide is CN(C)CCn1cnc(C(=O)c2cc3nccc(Oc4ccc(NC(=O)CC(=O)Nc5ccccc5)cc4F)c3s2)c1.

What is the InChIKey of N'-[4-[2-[1-[2-(dimethylamino)ethyl]imidazole-4-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N-phenylpropanediamide?

The InChIKey is NXHDXFKJDNLGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN6O4S/c1-36(2)12-13-37-17-23(33-18-37)29(40)26-15-22-30(42-26)25(10-11-32-22)41-24-9-8-20(14-21(24)31)35-28(39)16-27(38)34-19-6-4-3-5-7-19/h3-11,14-15,17-18H,12-13,16H2,1-2H3,(H,34,38)(H,35,39).

What are the key properties of N'-[4-[2-[1-[2-(dimethylamino)ethyl]imidazole-4-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N-phenylpropanediamide?

N'-[4-[2-[1-[2-(dimethylamino)ethyl]imidazole-4-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N-phenylpropanediamide has a molecular weight of 586.65 g/mol, XLogP of 5.18, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[4-[2-[1-[2-(dimethylamino)ethyl]imidazole-4-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-N-phenylpropanediamide is sourced from PubChem (CID 45488075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).