2-[4-fluoro-3-(piperazin-1-ylmethyl)phenyl]-N-[5-[4-[6-[(1-hydroxy-2-phenylethyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide

C31H37FN8O2S — CID 155261349

About 2-[4-fluoro-3-(piperazin-1-ylmethyl)phenyl]-N-[5-[4-[6-[(1-hydroxy-2-phenylethyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide

2-[4-fluoro-3-(piperazin-1-ylmethyl)phenyl]-N-[5-[4-[6-[(1-hydroxy-2-phenylethyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 155261349) has the molecular formula C31H37FN8O2S and a molecular weight of 604.76 g/mol. Its IUPAC name is 2-[4-fluoro-3-(piperazin-1-ylmethyl)phenyl]-N-[5-[4-[6-[(1-hydroxy-2-phenylethyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[4-fluoro-3-(piperazin-1-ylmethyl)phenyl]-N-[5-[4-[6-[(1-hydroxy-2-phenylethyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 155261349
• Molecular Formula: C31H37FN8O2S
• Molecular Weight: 604.76 g/mol
• Exact Mass: 604.27
• IUPAC Name: 2-[4-fluoro-3-(piperazin-1-ylmethyl)phenyl]-N-[5-[4-[6-[(1-hydroxy-2-phenylethyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: O=C(Cc1ccc(F)c(CN2CCNCC2)c1)Nc1nnc(CCCCc2ccc(NC(O)Cc3ccccc3)nn2)s1
• InChI: InChI=1S/C31H37FN8O2S/c32-26-12-10-23(18-24(26)21-40-16-14-33-15-17-40)20-29(42)35-31-39-38-30(43-31)9-5-4-8-25-11-13-27(37-36-25)34-28(41)19-22-6-2-1-3-7-22/h1-3,6-7,10-13,18,28,33,41H,4-5,8-9,14-17,19-21H2,(H,34,37)(H,35,39,42)
• InChIKey: GOUNWSIMMKYLOO-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 128.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.76
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-3-(piperazin-1-ylmethyl)phenyl]-N-[5-[4-[6-[(1-hydroxy-2-phenylethyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?

The IUPAC name of 2-[4-fluoro-3-(piperazin-1-ylmethyl)phenyl]-N-[5-[4-[6-[(1-hydroxy-2-phenylethyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 155261349) is 2-[4-fluoro-3-(piperazin-1-ylmethyl)phenyl]-N-[5-[4-[6-[(1-hydroxy-2-phenylethyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide.

What is the SMILES notation for 2-[4-fluoro-3-(piperazin-1-ylmethyl)phenyl]-N-[5-[4-[6-[(1-hydroxy-2-phenylethyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?

The canonical SMILES for 2-[4-fluoro-3-(piperazin-1-ylmethyl)phenyl]-N-[5-[4-[6-[(1-hydroxy-2-phenylethyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide is O=C(Cc1ccc(F)c(CN2CCNCC2)c1)Nc1nnc(CCCCc2ccc(NC(O)Cc3ccccc3)nn2)s1.

What is the InChIKey of 2-[4-fluoro-3-(piperazin-1-ylmethyl)phenyl]-N-[5-[4-[6-[(1-hydroxy-2-phenylethyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?

The InChIKey is GOUNWSIMMKYLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN8O2S/c32-26-12-10-23(18-24(26)21-40-16-14-33-15-17-40)20-29(42)35-31-39-38-30(43-31)9-5-4-8-25-11-13-27(37-36-25)34-28(41)19-22-6-2-1-3-7-22/h1-3,6-7,10-13,18,28,33,41H,4-5,8-9,14-17,19-21H2,(H,34,37)(H,35,39,42).

What are the key properties of 2-[4-fluoro-3-(piperazin-1-ylmethyl)phenyl]-N-[5-[4-[6-[(1-hydroxy-2-phenylethyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?

2-[4-fluoro-3-(piperazin-1-ylmethyl)phenyl]-N-[5-[4-[6-[(1-hydroxy-2-phenylethyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 604.76 g/mol, XLogP of 3.59, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-fluoro-3-(piperazin-1-ylmethyl)phenyl]-N-[5-[4-[6-[(1-hydroxy-2-phenylethyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 155261349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).