2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-[[4-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]phenyl]disulfanyl]phenyl]acetamide

C20H18N8O2S6 — CID 17324841

About 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-[[4-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]phenyl]disulfanyl]phenyl]acetamide

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-[[4-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]phenyl]disulfanyl]phenyl]acetamide (PubChem CID 17324841) has the molecular formula C20H18N8O2S6 and a molecular weight of 594.82 g/mol. Its IUPAC name is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-[[4-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]phenyl]disulfanyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-[[4-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]phenyl]disulfanyl]phenyl]acetamide
• PubChem CID: 17324841
• Molecular Formula: C20H18N8O2S6
• Molecular Weight: 594.82 g/mol
• Exact Mass: 593.99
• IUPAC Name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-[[4-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]phenyl]disulfanyl]phenyl]acetamide
• SMILES: Nc1nnc(SCC(=O)Nc2ccc(SSc3ccc(NC(=O)CSc4nnc(N)s4)cc3)cc2)s1
• InChI: InChI=1S/C20H18N8O2S6/c21-17-25-27-19(33-17)31-9-15(29)23-11-1-5-13(6-2-11)35-36-14-7-3-12(4-8-14)24-16(30)10-32-20-28-26-18(22)34-20/h1-8H,9-10H2,(H2,21,25)(H2,22,26)(H,23,29)(H,24,30)
• InChIKey: CXLJIVCQENQCPY-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 161.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.82
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-[[4-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]phenyl]disulfanyl]phenyl]acetamide?

The IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-[[4-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]phenyl]disulfanyl]phenyl]acetamide (CID 17324841) is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-[[4-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]phenyl]disulfanyl]phenyl]acetamide.

What is the SMILES notation for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-[[4-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]phenyl]disulfanyl]phenyl]acetamide?

The canonical SMILES for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-[[4-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]phenyl]disulfanyl]phenyl]acetamide is Nc1nnc(SCC(=O)Nc2ccc(SSc3ccc(NC(=O)CSc4nnc(N)s4)cc3)cc2)s1.

What is the InChIKey of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-[[4-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]phenyl]disulfanyl]phenyl]acetamide?

The InChIKey is CXLJIVCQENQCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N8O2S6/c21-17-25-27-19(33-17)31-9-15(29)23-11-1-5-13(6-2-11)35-36-14-7-3-12(4-8-14)24-16(30)10-32-20-28-26-18(22)34-20/h1-8H,9-10H2,(H2,21,25)(H2,22,26)(H,23,29)(H,24,30).

What are the key properties of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-[[4-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]phenyl]disulfanyl]phenyl]acetamide?

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-[[4-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]phenyl]disulfanyl]phenyl]acetamide has a molecular weight of 594.82 g/mol, XLogP of 4.82, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-[[4-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]phenyl]disulfanyl]phenyl]acetamide is sourced from PubChem (CID 17324841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).