2-[3-(aminomethyl)phenyl]-N-[5-[4-[6-[[2-(3-chlorophenyl)-1,2-dihydroxyethyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide

C27H30ClN7O3S — CID 134302603

About 2-[3-(aminomethyl)phenyl]-N-[5-[4-[6-[[2-(3-chlorophenyl)-1,2-dihydroxyethyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide

2-[3-(aminomethyl)phenyl]-N-[5-[4-[6-[[2-(3-chlorophenyl)-1,2-dihydroxyethyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 134302603) has the molecular formula C27H30ClN7O3S and a molecular weight of 568.10 g/mol. Its IUPAC name is 2-[3-(aminomethyl)phenyl]-N-[5-[4-[6-[[2-(3-chlorophenyl)-1,2-dihydroxyethyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3-(aminomethyl)phenyl]-N-[5-[4-[6-[[2-(3-chlorophenyl)-1,2-dihydroxyethyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 134302603
• Molecular Formula: C27H30ClN7O3S
• Molecular Weight: 568.10 g/mol
• Exact Mass: 567.18
• IUPAC Name: 2-[3-(aminomethyl)phenyl]-N-[5-[4-[6-[[2-(3-chlorophenyl)-1,2-dihydroxyethyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: NCc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(O)C(O)c4cccc(Cl)c4)nn3)s2)c1
• InChI: InChI=1S/C27H30ClN7O3S/c28-20-8-4-7-19(15-20)25(37)26(38)30-22-12-11-21(32-33-22)9-1-2-10-24-34-35-27(39-24)31-23(36)14-17-5-3-6-18(13-17)16-29/h3-8,11-13,15,25-26,37-38H,1-2,9-10,14,16,29H2,(H,30,33)(H,31,35,36)
• InChIKey: AJSHWOMQYCXFPS-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 159.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.10
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	5
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-[3-(aminomethyl)phenyl]-N-[5-[4-[6-[[2-(3-chlorophenyl)-1,2-dihydroxyethyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?

The IUPAC name of 2-[3-(aminomethyl)phenyl]-N-[5-[4-[6-[[2-(3-chlorophenyl)-1,2-dihydroxyethyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 134302603) is 2-[3-(aminomethyl)phenyl]-N-[5-[4-[6-[[2-(3-chlorophenyl)-1,2-dihydroxyethyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide.

What is the SMILES notation for 2-[3-(aminomethyl)phenyl]-N-[5-[4-[6-[[2-(3-chlorophenyl)-1,2-dihydroxyethyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?

The canonical SMILES for 2-[3-(aminomethyl)phenyl]-N-[5-[4-[6-[[2-(3-chlorophenyl)-1,2-dihydroxyethyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide is NCc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(O)C(O)c4cccc(Cl)c4)nn3)s2)c1.

What is the InChIKey of 2-[3-(aminomethyl)phenyl]-N-[5-[4-[6-[[2-(3-chlorophenyl)-1,2-dihydroxyethyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?

The InChIKey is AJSHWOMQYCXFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN7O3S/c28-20-8-4-7-19(15-20)25(37)26(38)30-22-12-11-21(32-33-22)9-1-2-10-24-34-35-27(39-24)31-23(36)14-17-5-3-6-18(13-17)16-29/h3-8,11-13,15,25-26,37-38H,1-2,9-10,14,16,29H2,(H,30,33)(H,31,35,36).

What are the key properties of 2-[3-(aminomethyl)phenyl]-N-[5-[4-[6-[[2-(3-chlorophenyl)-1,2-dihydroxyethyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?

2-[3-(aminomethyl)phenyl]-N-[5-[4-[6-[[2-(3-chlorophenyl)-1,2-dihydroxyethyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 568.10 g/mol, XLogP of 3.65, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(aminomethyl)phenyl]-N-[5-[4-[6-[[2-(3-chlorophenyl)-1,2-dihydroxyethyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 134302603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).