N'-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-methyl-N-phenylpropanediamide

C27H22FN5O3S — CID 123817965

About N'-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-methyl-N-phenylpropanediamide

N'-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-methyl-N-phenylpropanediamide (PubChem CID 123817965) has the molecular formula C27H22FN5O3S and a molecular weight of 515.57 g/mol. Its IUPAC name is N'-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-methyl-N-phenylpropanediamide.

Molecular Properties

• Compound Name: N'-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-methyl-N-phenylpropanediamide
• PubChem CID: 123817965
• Molecular Formula: C27H22FN5O3S
• Molecular Weight: 515.57 g/mol
• Exact Mass: 515.14
• IUPAC Name: N'-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-methyl-N-phenylpropanediamide
• SMILES: CN(C(=O)CC(=O)Nc1ccccc1)c1ccc(Oc2ccnc3cc(-c4cn(C)cn4)sc23)c(F)c1
• InChI: InChI=1S/C27H22FN5O3S/c1-32-15-21(30-16-32)24-13-20-27(37-24)23(10-11-29-20)36-22-9-8-18(12-19(22)28)33(2)26(35)14-25(34)31-17-6-4-3-5-7-17/h3-13,15-16H,14H2,1-2H3,(H,31,34)
• InChIKey: JSFHILNLFUKANT-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.57
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-methyl-N-phenylpropanediamide?

The IUPAC name of N'-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-methyl-N-phenylpropanediamide (CID 123817965) is N'-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-methyl-N-phenylpropanediamide.

What is the SMILES notation for N'-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-methyl-N-phenylpropanediamide?

The canonical SMILES for N'-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-methyl-N-phenylpropanediamide is CN(C(=O)CC(=O)Nc1ccccc1)c1ccc(Oc2ccnc3cc(-c4cn(C)cn4)sc23)c(F)c1.

What is the InChIKey of N'-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-methyl-N-phenylpropanediamide?

The InChIKey is JSFHILNLFUKANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN5O3S/c1-32-15-21(30-16-32)24-13-20-27(37-24)23(10-11-29-20)36-22-9-8-18(12-19(22)28)33(2)26(35)14-25(34)31-17-6-4-3-5-7-17/h3-13,15-16H,14H2,1-2H3,(H,31,34).

What are the key properties of N'-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-methyl-N-phenylpropanediamide?

N'-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-methyl-N-phenylpropanediamide has a molecular weight of 515.57 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N'-methyl-N-phenylpropanediamide is sourced from PubChem (CID 123817965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).