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

C33H30FN5O3S — CID 58790333

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

N'-[3-fluoro-4-[2-[4-(piperazin-1-ylmethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide (PubChem CID 58790333) has the molecular formula C33H30FN5O3S and a molecular weight of 595.70 g/mol. Its IUPAC name is N'-[3-fluoro-4-[2-[4-(piperazin-1-ylmethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide.

Molecular Properties

• Compound Name: N'-[3-fluoro-4-[2-[4-(piperazin-1-ylmethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide
• PubChem CID: 58790333
• Molecular Formula: C33H30FN5O3S
• Molecular Weight: 595.70 g/mol
• Exact Mass: 595.21
• IUPAC Name: N'-[3-fluoro-4-[2-[4-(piperazin-1-ylmethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide
• SMILES: O=C(CC(=O)Nc1ccc(Oc2ccnc3cc(-c4ccc(CN5CCNCC5)cc4)sc23)c(F)c1)Nc1ccccc1
• InChI: InChI=1S/C33H30FN5O3S/c34-26-18-25(38-32(41)20-31(40)37-24-4-2-1-3-5-24)10-11-28(26)42-29-12-13-36-27-19-30(43-33(27)29)23-8-6-22(7-9-23)21-39-16-14-35-15-17-39/h1-13,18-19,35H,14-17,20-21H2,(H,37,40)(H,38,41)
• InChIKey: HEUQVFGVJWKZAM-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 95.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.70
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	3
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-[4-(piperazin-1-ylmethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide?

The IUPAC name of N'-[3-fluoro-4-[2-[4-(piperazin-1-ylmethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide (CID 58790333) is N'-[3-fluoro-4-[2-[4-(piperazin-1-ylmethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide.

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

The canonical SMILES for N'-[3-fluoro-4-[2-[4-(piperazin-1-ylmethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide is O=C(CC(=O)Nc1ccc(Oc2ccnc3cc(-c4ccc(CN5CCNCC5)cc4)sc23)c(F)c1)Nc1ccccc1.

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

The InChIKey is HEUQVFGVJWKZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN5O3S/c34-26-18-25(38-32(41)20-31(40)37-24-4-2-1-3-5-24)10-11-28(26)42-29-12-13-36-27-19-30(43-33(27)29)23-8-6-22(7-9-23)21-39-16-14-35-15-17-39/h1-13,18-19,35H,14-17,20-21H2,(H,37,40)(H,38,41).

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

N'-[3-fluoro-4-[2-[4-(piperazin-1-ylmethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide has a molecular weight of 595.70 g/mol, XLogP of 6.27, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-fluoro-4-[2-[4-(piperazin-1-ylmethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide is sourced from PubChem (CID 58790333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).