N-[6-[4-[5-[[2-[3-[[[1,3-dihydroxy-2-(hydroxymethyl)-2-methylpropyl]amino]methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide

C32H39N7O5S — CID 123226704

About N-[6-[4-[5-[[2-[3-[[[1,3-dihydroxy-2-(hydroxymethyl)-2-methylpropyl]amino]methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide

N-[6-[4-[5-[[2-[3-[[[1,3-dihydroxy-2-(hydroxymethyl)-2-methylpropyl]amino]methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide (PubChem CID 123226704) has the molecular formula C32H39N7O5S and a molecular weight of 633.78 g/mol. Its IUPAC name is N-[6-[4-[5-[[2-[3-[[[1,3-dihydroxy-2-(hydroxymethyl)-2-methylpropyl]amino]methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[6-[4-[5-[[2-[3-[[[1,3-dihydroxy-2-(hydroxymethyl)-2-methylpropyl]amino]methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide
• PubChem CID: 123226704
• Molecular Formula: C32H39N7O5S
• Molecular Weight: 633.78 g/mol
• Exact Mass: 633.27
• IUPAC Name: N-[6-[4-[5-[[2-[3-[[[1,3-dihydroxy-2-(hydroxymethyl)-2-methylpropyl]amino]methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide
• SMILES: CC(CO)(CO)C(O)NCc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4ccccc4)nn3)s2)c1
• InChI: InChI=1S/C32H39N7O5S/c1-32(20-40,21-41)30(44)33-19-24-11-7-10-23(16-24)18-28(43)35-31-39-38-29(45-31)13-6-5-12-25-14-15-26(37-36-25)34-27(42)17-22-8-3-2-4-9-22/h2-4,7-11,14-16,30,33,40-41,44H,5-6,12-13,17-21H2,1H3,(H,34,37,42)(H,35,39,43)
• InChIKey: HQESDFKDDBRHTJ-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 182.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	633.78
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	6
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 N-[6-[4-[5-[[2-[3-[[[1,3-dihydroxy-2-(hydroxymethyl)-2-methylpropyl]amino]methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide?

The IUPAC name of N-[6-[4-[5-[[2-[3-[[[1,3-dihydroxy-2-(hydroxymethyl)-2-methylpropyl]amino]methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide (CID 123226704) is N-[6-[4-[5-[[2-[3-[[[1,3-dihydroxy-2-(hydroxymethyl)-2-methylpropyl]amino]methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide.

What is the SMILES notation for N-[6-[4-[5-[[2-[3-[[[1,3-dihydroxy-2-(hydroxymethyl)-2-methylpropyl]amino]methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide?

The canonical SMILES for N-[6-[4-[5-[[2-[3-[[[1,3-dihydroxy-2-(hydroxymethyl)-2-methylpropyl]amino]methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide is CC(CO)(CO)C(O)NCc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4ccccc4)nn3)s2)c1.

What is the InChIKey of N-[6-[4-[5-[[2-[3-[[[1,3-dihydroxy-2-(hydroxymethyl)-2-methylpropyl]amino]methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide?

The InChIKey is HQESDFKDDBRHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N7O5S/c1-32(20-40,21-41)30(44)33-19-24-11-7-10-23(16-24)18-28(43)35-31-39-38-29(45-31)13-6-5-12-25-14-15-26(37-36-25)34-27(42)17-22-8-3-2-4-9-22/h2-4,7-11,14-16,30,33,40-41,44H,5-6,12-13,17-21H2,1H3,(H,34,37,42)(H,35,39,43).

What are the key properties of N-[6-[4-[5-[[2-[3-[[[1,3-dihydroxy-2-(hydroxymethyl)-2-methylpropyl]amino]methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide?

N-[6-[4-[5-[[2-[3-[[[1,3-dihydroxy-2-(hydroxymethyl)-2-methylpropyl]amino]methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide has a molecular weight of 633.78 g/mol, XLogP of 2.65, 17 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-[5-[[2-[3-[[[1,3-dihydroxy-2-(hydroxymethyl)-2-methylpropyl]amino]methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide is sourced from PubChem (CID 123226704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).