N-[3-[[5-[3-(2,5-dioxoimidazolidin-1-yl)propylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide

C16H18N6O3S2 — CID 55857363

About N-[3-[[5-[3-(2,5-dioxoimidazolidin-1-yl)propylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide

N-[3-[[5-[3-(2,5-dioxoimidazolidin-1-yl)propylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide (PubChem CID 55857363) has the molecular formula C16H18N6O3S2 and a molecular weight of 406.49 g/mol. Its IUPAC name is N-[3-[[5-[3-(2,5-dioxoimidazolidin-1-yl)propylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[[5-[3-(2,5-dioxoimidazolidin-1-yl)propylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide
• PubChem CID: 55857363
• Molecular Formula: C16H18N6O3S2
• Molecular Weight: 406.49 g/mol
• Exact Mass: 406.09
• IUPAC Name: N-[3-[[5-[3-(2,5-dioxoimidazolidin-1-yl)propylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide
• SMILES: CC(=O)Nc1cccc(Nc2nnc(SCCCN3C(=O)CNC3=O)s2)c1
• InChI: InChI=1S/C16H18N6O3S2/c1-10(23)18-11-4-2-5-12(8-11)19-14-20-21-16(27-14)26-7-3-6-22-13(24)9-17-15(22)25/h2,4-5,8H,3,6-7,9H2,1H3,(H,17,25)(H,18,23)(H,19,20)
• InChIKey: AMVUFEBMPADAMH-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 116.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.49
LogP ≤ 5	2.27
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': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[3-[[5-[3-(2,5-dioxoimidazolidin-1-yl)propylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide (CID 55857363) is N-[3-[[5-[3-(2,5-dioxoimidazolidin-1-yl)propylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide.

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

The canonical SMILES for N-[3-[[5-[3-(2,5-dioxoimidazolidin-1-yl)propylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide is CC(=O)Nc1cccc(Nc2nnc(SCCCN3C(=O)CNC3=O)s2)c1.

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

The InChIKey is AMVUFEBMPADAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O3S2/c1-10(23)18-11-4-2-5-12(8-11)19-14-20-21-16(27-14)26-7-3-6-22-13(24)9-17-15(22)25/h2,4-5,8H,3,6-7,9H2,1H3,(H,17,25)(H,18,23)(H,19,20).

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

N-[3-[[5-[3-(2,5-dioxoimidazolidin-1-yl)propylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide has a molecular weight of 406.49 g/mol, XLogP of 2.27, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-[3-(2,5-dioxoimidazolidin-1-yl)propylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 55857363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).