N-[5-[[1-[5-[(3-oxo-2-phenylpropyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]amino]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide

C26H28N8O2S2 — CID 138701688

About N-[5-[[1-[5-[(3-oxo-2-phenylpropyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]amino]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide

N-[5-[[1-[5-[(3-oxo-2-phenylpropyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]amino]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide (PubChem CID 138701688) has the molecular formula C26H28N8O2S2 and a molecular weight of 548.70 g/mol. Its IUPAC name is N-[5-[[1-[5-[(3-oxo-2-phenylpropyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]amino]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[5-[[1-[5-[(3-oxo-2-phenylpropyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]amino]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
• PubChem CID: 138701688
• Molecular Formula: C26H28N8O2S2
• Molecular Weight: 548.70 g/mol
• Exact Mass: 548.18
• IUPAC Name: N-[5-[[1-[5-[(3-oxo-2-phenylpropyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]amino]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
• SMILES: O=CC(CNc1nnc(N2CCC(Nc3nnc(NC(=O)Cc4ccccc4)s3)CC2)s1)c1ccccc1
• InChI: InChI=1S/C26H28N8O2S2/c35-17-20(19-9-5-2-6-10-19)16-27-23-30-33-26(38-23)34-13-11-21(12-14-34)28-24-31-32-25(37-24)29-22(36)15-18-7-3-1-4-8-18/h1-10,17,20-21H,11-16H2,(H,27,30)(H,28,31)(H,29,32,36)
• InChIKey: MWZCIXXZQZEZRV-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 125.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.70
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[1-[5-[(3-oxo-2-phenylpropyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]amino]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?

The IUPAC name of N-[5-[[1-[5-[(3-oxo-2-phenylpropyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]amino]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide (CID 138701688) is N-[5-[[1-[5-[(3-oxo-2-phenylpropyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]amino]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide.

What is the SMILES notation for N-[5-[[1-[5-[(3-oxo-2-phenylpropyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]amino]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?

The canonical SMILES for N-[5-[[1-[5-[(3-oxo-2-phenylpropyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]amino]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide is O=CC(CNc1nnc(N2CCC(Nc3nnc(NC(=O)Cc4ccccc4)s3)CC2)s1)c1ccccc1.

What is the InChIKey of N-[5-[[1-[5-[(3-oxo-2-phenylpropyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]amino]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?

The InChIKey is MWZCIXXZQZEZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O2S2/c35-17-20(19-9-5-2-6-10-19)16-27-23-30-33-26(38-23)34-13-11-21(12-14-34)28-24-31-32-25(37-24)29-22(36)15-18-7-3-1-4-8-18/h1-10,17,20-21H,11-16H2,(H,27,30)(H,28,31)(H,29,32,36).

What are the key properties of N-[5-[[1-[5-[(3-oxo-2-phenylpropyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]amino]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?

N-[5-[[1-[5-[(3-oxo-2-phenylpropyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]amino]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide has a molecular weight of 548.70 g/mol, XLogP of 4.05, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[1-[5-[(3-oxo-2-phenylpropyl)amino]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]amino]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide is sourced from PubChem (CID 138701688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).