methyl 2-[3-[2-[[5-[4-[6-[(1-hydroxy-2-phenylethyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethoxy]phenyl]acetate

C29H32N6O5S — CID 134302740

About methyl 2-[3-[2-[[5-[4-[6-[(1-hydroxy-2-phenylethyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethoxy]phenyl]acetate

methyl 2-[3-[2-[[5-[4-[6-[(1-hydroxy-2-phenylethyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethoxy]phenyl]acetate (PubChem CID 134302740) has the molecular formula C29H32N6O5S and a molecular weight of 576.68 g/mol. Its IUPAC name is methyl 2-[3-[2-[[5-[4-[6-[(1-hydroxy-2-phenylethyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethoxy]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[3-[2-[[5-[4-[6-[(1-hydroxy-2-phenylethyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethoxy]phenyl]acetate
• PubChem CID: 134302740
• Molecular Formula: C29H32N6O5S
• Molecular Weight: 576.68 g/mol
• Exact Mass: 576.22
• IUPAC Name: methyl 2-[3-[2-[[5-[4-[6-[(1-hydroxy-2-phenylethyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethoxy]phenyl]acetate
• SMILES: COC(=O)Cc1cccc(OCC(=O)Nc2nnc(CCCCc3ccc(NC(O)Cc4ccccc4)nn3)s2)c1
• InChI: InChI=1S/C29H32N6O5S/c1-39-28(38)18-21-10-7-12-23(16-21)40-19-26(37)31-29-35-34-27(41-29)13-6-5-11-22-14-15-24(33-32-22)30-25(36)17-20-8-3-2-4-9-20/h2-4,7-10,12,14-16,25,36H,5-6,11,13,17-19H2,1H3,(H,30,33)(H,31,35,37)
• InChIKey: UKNGUGQJKPMUCR-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 148.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.68
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 methyl 2-[3-[2-[[5-[4-[6-[(1-hydroxy-2-phenylethyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethoxy]phenyl]acetate?

The IUPAC name of methyl 2-[3-[2-[[5-[4-[6-[(1-hydroxy-2-phenylethyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethoxy]phenyl]acetate (CID 134302740) is methyl 2-[3-[2-[[5-[4-[6-[(1-hydroxy-2-phenylethyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethoxy]phenyl]acetate.

What is the SMILES notation for methyl 2-[3-[2-[[5-[4-[6-[(1-hydroxy-2-phenylethyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethoxy]phenyl]acetate?

The canonical SMILES for methyl 2-[3-[2-[[5-[4-[6-[(1-hydroxy-2-phenylethyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethoxy]phenyl]acetate is COC(=O)Cc1cccc(OCC(=O)Nc2nnc(CCCCc3ccc(NC(O)Cc4ccccc4)nn3)s2)c1.

What is the InChIKey of methyl 2-[3-[2-[[5-[4-[6-[(1-hydroxy-2-phenylethyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethoxy]phenyl]acetate?

The InChIKey is UKNGUGQJKPMUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O5S/c1-39-28(38)18-21-10-7-12-23(16-21)40-19-26(37)31-29-35-34-27(41-29)13-6-5-11-22-14-15-24(33-32-22)30-25(36)17-20-8-3-2-4-9-20/h2-4,7-10,12,14-16,25,36H,5-6,11,13,17-19H2,1H3,(H,30,33)(H,31,35,37).

What are the key properties of methyl 2-[3-[2-[[5-[4-[6-[(1-hydroxy-2-phenylethyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethoxy]phenyl]acetate?

methyl 2-[3-[2-[[5-[4-[6-[(1-hydroxy-2-phenylethyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethoxy]phenyl]acetate has a molecular weight of 576.68 g/mol, XLogP of 3.60, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[2-[[5-[4-[6-[(1-hydroxy-2-phenylethyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethoxy]phenyl]acetate is sourced from PubChem (CID 134302740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).