N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide

C22H21N5O3S2 — CID 166179099

About N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide (PubChem CID 166179099) has the molecular formula C22H21N5O3S2 and a molecular weight of 467.58 g/mol. Its IUPAC name is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide.

Molecular Properties

• Compound Name: N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide
• PubChem CID: 166179099
• Molecular Formula: C22H21N5O3S2
• Molecular Weight: 467.58 g/mol
• Exact Mass: 467.11
• IUPAC Name: N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide
• SMILES: CCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2nnc(SCc3ccccc3)s2)C1=O
• InChI: InChI=1S/C22H21N5O3S2/c1-2-22(16-11-7-4-8-12-16)18(29)27(20(30)24-22)13-17(28)23-19-25-26-21(32-19)31-14-15-9-5-3-6-10-15/h3-12H,2,13-14H2,1H3,(H,24,30)(H,23,25,28)
• InChIKey: SYTDCHZRRPHWQA-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 104.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.58
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', '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 N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide?

The IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide (CID 166179099) is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide.

What is the SMILES notation for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide?

The canonical SMILES for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide is CCC1(c2ccccc2)NC(=O)N(CC(=O)Nc2nnc(SCc3ccccc3)s2)C1=O.

What is the InChIKey of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide?

The InChIKey is SYTDCHZRRPHWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S2/c1-2-22(16-11-7-4-8-12-16)18(29)27(20(30)24-22)13-17(28)23-19-25-26-21(32-19)31-14-15-9-5-3-6-10-15/h3-12H,2,13-14H2,1H3,(H,24,30)(H,23,25,28).

What are the key properties of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide?

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide has a molecular weight of 467.58 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide is sourced from PubChem (CID 166179099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).