ethyl 2-[[5-[[2-amino-2-(oxan-4-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C13H20N4O4S2 — CID 120783360

About ethyl 2-[[5-[[2-amino-2-(oxan-4-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

ethyl 2-[[5-[[2-amino-2-(oxan-4-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 120783360) has the molecular formula C13H20N4O4S2 and a molecular weight of 360.46 g/mol. Its IUPAC name is ethyl 2-[[5-[[2-amino-2-(oxan-4-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[5-[[2-amino-2-(oxan-4-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
• PubChem CID: 120783360
• Molecular Formula: C13H20N4O4S2
• Molecular Weight: 360.46 g/mol
• Exact Mass: 360.09
• IUPAC Name: ethyl 2-[[5-[[2-amino-2-(oxan-4-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
• SMILES: CCOC(=O)CSc1nnc(NC(=O)C(N)C2CCOCC2)s1
• InChI: InChI=1S/C13H20N4O4S2/c1-2-21-9(18)7-22-13-17-16-12(23-13)15-11(19)10(14)8-3-5-20-6-4-8/h8,10H,2-7,14H2,1H3,(H,15,16,19)
• InChIKey: OFBNHMWBUNHTNP-UHFFFAOYSA-N
• XLogP: 0.89
• TPSA: 116.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.46
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 2-[[5-[[2-amino-2-(oxan-4-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?

The IUPAC name of ethyl 2-[[5-[[2-amino-2-(oxan-4-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 120783360) is ethyl 2-[[5-[[2-amino-2-(oxan-4-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

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

The canonical SMILES for ethyl 2-[[5-[[2-amino-2-(oxan-4-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(NC(=O)C(N)C2CCOCC2)s1.

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

The InChIKey is OFBNHMWBUNHTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4S2/c1-2-21-9(18)7-22-13-17-16-12(23-13)15-11(19)10(14)8-3-5-20-6-4-8/h8,10H,2-7,14H2,1H3,(H,15,16,19).

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

ethyl 2-[[5-[[2-amino-2-(oxan-4-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 360.46 g/mol, XLogP of 0.89, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[5-[[2-amino-2-(oxan-4-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 120783360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).