ethyl 4-[[2-[[5-(adamantane-1-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate

C24H28N4O4S2 — CID 3406411

About ethyl 4-[[2-[[5-(adamantane-1-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate

ethyl 4-[[2-[[5-(adamantane-1-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 3406411) has the molecular formula C24H28N4O4S2 and a molecular weight of 500.65 g/mol. Its IUPAC name is ethyl 4-[[2-[[5-(adamantane-1-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[[5-(adamantane-1-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
• PubChem CID: 3406411
• Molecular Formula: C24H28N4O4S2
• Molecular Weight: 500.65 g/mol
• Exact Mass: 500.16
• IUPAC Name: ethyl 4-[[2-[[5-(adamantane-1-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)C34CC5CC(CC(C5)C3)C4)s2)cc1
• InChI: InChI=1S/C24H28N4O4S2/c1-2-32-20(30)17-3-5-18(6-4-17)25-19(29)13-33-23-28-27-22(34-23)26-21(31)24-10-14-7-15(11-24)9-16(8-14)12-24/h3-6,14-16H,2,7-13H2,1H3,(H,25,29)(H,26,27,31)
• InChIKey: JLUWZUCEEDNTJO-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 110.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.65
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[5-(adamantane-1-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?

The IUPAC name of ethyl 4-[[2-[[5-(adamantane-1-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate (CID 3406411) is ethyl 4-[[2-[[5-(adamantane-1-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[2-[[5-(adamantane-1-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?

The canonical SMILES for ethyl 4-[[2-[[5-(adamantane-1-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)C34CC5CC(CC(C5)C3)C4)s2)cc1.

What is the InChIKey of ethyl 4-[[2-[[5-(adamantane-1-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?

The InChIKey is JLUWZUCEEDNTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4S2/c1-2-32-20(30)17-3-5-18(6-4-17)25-19(29)13-33-23-28-27-22(34-23)26-21(31)24-10-14-7-15(11-24)9-16(8-14)12-24/h3-6,14-16H,2,7-13H2,1H3,(H,25,29)(H,26,27,31).

What are the key properties of ethyl 4-[[2-[[5-(adamantane-1-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?

ethyl 4-[[2-[[5-(adamantane-1-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 500.65 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[[5-(adamantane-1-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 3406411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).