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

C20H25N5O6S3 — CID 44956778

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

ethyl 2-[[2-[[5-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate (PubChem CID 44956778) has the molecular formula C20H25N5O6S3 and a molecular weight of 527.65 g/mol. Its IUPAC name is ethyl 2-[[2-[[5-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[[5-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate
• PubChem CID: 44956778
• Molecular Formula: C20H25N5O6S3
• Molecular Weight: 527.65 g/mol
• Exact Mass: 527.10
• IUPAC Name: ethyl 2-[[2-[[5-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate
• SMILES: CCOC(=O)CNC(=O)CSc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)s1
• InChI: InChI=1S/C20H25N5O6S3/c1-2-31-17(27)12-21-16(26)13-32-20-24-23-19(33-20)22-18(28)14-6-8-15(9-7-14)34(29,30)25-10-4-3-5-11-25/h6-9H,2-5,10-13H2,1H3,(H,21,26)(H,22,23,28)
• InChIKey: RDKBAWLAUDEQRD-UHFFFAOYSA-N
• XLogP: 1.74
• TPSA: 147.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.65
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of ethyl 2-[[2-[[5-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate (CID 44956778) is ethyl 2-[[2-[[5-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate.

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

The canonical SMILES for ethyl 2-[[2-[[5-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate is CCOC(=O)CNC(=O)CSc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)s1.

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

The InChIKey is RDKBAWLAUDEQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O6S3/c1-2-31-17(27)12-21-16(26)13-32-20-24-23-19(33-20)22-18(28)14-6-8-15(9-7-14)34(29,30)25-10-4-3-5-11-25/h6-9H,2-5,10-13H2,1H3,(H,21,26)(H,22,23,28).

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

ethyl 2-[[2-[[5-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate has a molecular weight of 527.65 g/mol, XLogP of 1.74, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[[5-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate is sourced from PubChem (CID 44956778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).