2-[[2-[[5-[(4-butoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetic acid

C17H20N4O5S2 — CID 16896678

About 2-[[2-[[5-[(4-butoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetic acid

2-[[2-[[5-[(4-butoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetic acid (PubChem CID 16896678) has the molecular formula C17H20N4O5S2 and a molecular weight of 424.50 g/mol. Its IUPAC name is 2-[[2-[[5-[(4-butoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[5-[(4-butoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetic acid
• PubChem CID: 16896678
• Molecular Formula: C17H20N4O5S2
• Molecular Weight: 424.50 g/mol
• Exact Mass: 424.09
• IUPAC Name: 2-[[2-[[5-[(4-butoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetic acid
• SMILES: CCCCOc1ccc(C(=O)Nc2nnc(SCC(=O)NCC(=O)O)s2)cc1
• InChI: InChI=1S/C17H20N4O5S2/c1-2-3-8-26-12-6-4-11(5-7-12)15(25)19-16-20-21-17(28-16)27-10-13(22)18-9-14(23)24/h4-7H,2-3,8-10H2,1H3,(H,18,22)(H,23,24)(H,19,20,25)
• InChIKey: XSKWPAHYZAPGBN-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 130.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.50
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-[(4-butoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetic acid?

The IUPAC name of 2-[[2-[[5-[(4-butoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetic acid (CID 16896678) is 2-[[2-[[5-[(4-butoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[[5-[(4-butoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[[5-[(4-butoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetic acid is CCCCOc1ccc(C(=O)Nc2nnc(SCC(=O)NCC(=O)O)s2)cc1.

What is the InChIKey of 2-[[2-[[5-[(4-butoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetic acid?

The InChIKey is XSKWPAHYZAPGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O5S2/c1-2-3-8-26-12-6-4-11(5-7-12)15(25)19-16-20-21-17(28-16)27-10-13(22)18-9-14(23)24/h4-7H,2-3,8-10H2,1H3,(H,18,22)(H,23,24)(H,19,20,25).

What are the key properties of 2-[[2-[[5-[(4-butoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetic acid?

2-[[2-[[5-[(4-butoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetic acid has a molecular weight of 424.50 g/mol, XLogP of 2.26, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[5-[(4-butoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetic acid is sourced from PubChem (CID 16896678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).