N-[6-[4-[5-[[2-(3-chlorophenyl)-1-hydroxyethyl]amino]-1,3,4-thiadiazol-2-yl]piperidin-1-yl]pyridazin-3-yl]-2-pyridin-2-ylacetamide

C26H27ClN8O2S — CID 134297348

About N-[6-[4-[5-[[2-(3-chlorophenyl)-1-hydroxyethyl]amino]-1,3,4-thiadiazol-2-yl]piperidin-1-yl]pyridazin-3-yl]-2-pyridin-2-ylacetamide

N-[6-[4-[5-[[2-(3-chlorophenyl)-1-hydroxyethyl]amino]-1,3,4-thiadiazol-2-yl]piperidin-1-yl]pyridazin-3-yl]-2-pyridin-2-ylacetamide (PubChem CID 134297348) has the molecular formula C26H27ClN8O2S and a molecular weight of 551.08 g/mol. Its IUPAC name is N-[6-[4-[5-[[2-(3-chlorophenyl)-1-hydroxyethyl]amino]-1,3,4-thiadiazol-2-yl]piperidin-1-yl]pyridazin-3-yl]-2-pyridin-2-ylacetamide.

Molecular Properties

• Compound Name: N-[6-[4-[5-[[2-(3-chlorophenyl)-1-hydroxyethyl]amino]-1,3,4-thiadiazol-2-yl]piperidin-1-yl]pyridazin-3-yl]-2-pyridin-2-ylacetamide
• PubChem CID: 134297348
• Molecular Formula: C26H27ClN8O2S
• Molecular Weight: 551.08 g/mol
• Exact Mass: 550.17
• IUPAC Name: N-[6-[4-[5-[[2-(3-chlorophenyl)-1-hydroxyethyl]amino]-1,3,4-thiadiazol-2-yl]piperidin-1-yl]pyridazin-3-yl]-2-pyridin-2-ylacetamide
• SMILES: O=C(Cc1ccccn1)Nc1ccc(N2CCC(c3nnc(NC(O)Cc4cccc(Cl)c4)s3)CC2)nn1
• InChI: InChI=1S/C26H27ClN8O2S/c27-19-5-3-4-17(14-19)15-23(36)30-26-34-33-25(38-26)18-9-12-35(13-10-18)22-8-7-21(31-32-22)29-24(37)16-20-6-1-2-11-28-20/h1-8,11,14,18,23,36H,9-10,12-13,15-16H2,(H,30,34)(H,29,31,37)
• InChIKey: VJEYDDXOMLMCMD-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 129.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.08
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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-chlorophenyl)-1-hydroxyethyl]amino]-1,3,4-thiadiazol-2-yl]piperidin-1-yl]pyridazin-3-yl]-2-pyridin-2-ylacetamide?

The IUPAC name of N-[6-[4-[5-[[2-(3-chlorophenyl)-1-hydroxyethyl]amino]-1,3,4-thiadiazol-2-yl]piperidin-1-yl]pyridazin-3-yl]-2-pyridin-2-ylacetamide (CID 134297348) is N-[6-[4-[5-[[2-(3-chlorophenyl)-1-hydroxyethyl]amino]-1,3,4-thiadiazol-2-yl]piperidin-1-yl]pyridazin-3-yl]-2-pyridin-2-ylacetamide.

What is the SMILES notation for N-[6-[4-[5-[[2-(3-chlorophenyl)-1-hydroxyethyl]amino]-1,3,4-thiadiazol-2-yl]piperidin-1-yl]pyridazin-3-yl]-2-pyridin-2-ylacetamide?

The canonical SMILES for N-[6-[4-[5-[[2-(3-chlorophenyl)-1-hydroxyethyl]amino]-1,3,4-thiadiazol-2-yl]piperidin-1-yl]pyridazin-3-yl]-2-pyridin-2-ylacetamide is O=C(Cc1ccccn1)Nc1ccc(N2CCC(c3nnc(NC(O)Cc4cccc(Cl)c4)s3)CC2)nn1.

What is the InChIKey of N-[6-[4-[5-[[2-(3-chlorophenyl)-1-hydroxyethyl]amino]-1,3,4-thiadiazol-2-yl]piperidin-1-yl]pyridazin-3-yl]-2-pyridin-2-ylacetamide?

The InChIKey is VJEYDDXOMLMCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN8O2S/c27-19-5-3-4-17(14-19)15-23(36)30-26-34-33-25(38-26)18-9-12-35(13-10-18)22-8-7-21(31-32-22)29-24(37)16-20-6-1-2-11-28-20/h1-8,11,14,18,23,36H,9-10,12-13,15-16H2,(H,30,34)(H,29,31,37).

What are the key properties of N-[6-[4-[5-[[2-(3-chlorophenyl)-1-hydroxyethyl]amino]-1,3,4-thiadiazol-2-yl]piperidin-1-yl]pyridazin-3-yl]-2-pyridin-2-ylacetamide?

N-[6-[4-[5-[[2-(3-chlorophenyl)-1-hydroxyethyl]amino]-1,3,4-thiadiazol-2-yl]piperidin-1-yl]pyridazin-3-yl]-2-pyridin-2-ylacetamide has a molecular weight of 551.08 g/mol, XLogP of 3.91, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-[5-[[2-(3-chlorophenyl)-1-hydroxyethyl]amino]-1,3,4-thiadiazol-2-yl]piperidin-1-yl]pyridazin-3-yl]-2-pyridin-2-ylacetamide is sourced from PubChem (CID 134297348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).