2-[3-[5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-oxoimidazolidin-1-yl]-N-methylacetamide

C19H21N7O2S2 — CID 176575827

About 2-[3-[5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-oxoimidazolidin-1-yl]-N-methylacetamide

2-[3-[5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-oxoimidazolidin-1-yl]-N-methylacetamide (PubChem CID 176575827) has the molecular formula C19H21N7O2S2 and a molecular weight of 443.56 g/mol. Its IUPAC name is 2-[3-[5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-oxoimidazolidin-1-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[3-[5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-oxoimidazolidin-1-yl]-N-methylacetamide
• PubChem CID: 176575827
• Molecular Formula: C19H21N7O2S2
• Molecular Weight: 443.56 g/mol
• Exact Mass: 443.12
• IUPAC Name: 2-[3-[5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-oxoimidazolidin-1-yl]-N-methylacetamide
• SMILES: CNC(=O)CN1CCN(c2nnc(SCc3ccc(-n4ccnc4)cc3C)s2)C1=O
• InChI: InChI=1S/C19H21N7O2S2/c1-13-9-15(25-6-5-21-12-25)4-3-14(13)11-29-18-23-22-17(30-18)26-8-7-24(19(26)28)10-16(27)20-2/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,20,27)
• InChIKey: OTWBXIAMGSCMFP-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 96.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.56
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 2-[3-[5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-oxoimidazolidin-1-yl]-N-methylacetamide?

The IUPAC name of 2-[3-[5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-oxoimidazolidin-1-yl]-N-methylacetamide (CID 176575827) is 2-[3-[5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-oxoimidazolidin-1-yl]-N-methylacetamide.

What is the SMILES notation for 2-[3-[5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-oxoimidazolidin-1-yl]-N-methylacetamide?

The canonical SMILES for 2-[3-[5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-oxoimidazolidin-1-yl]-N-methylacetamide is CNC(=O)CN1CCN(c2nnc(SCc3ccc(-n4ccnc4)cc3C)s2)C1=O.

What is the InChIKey of 2-[3-[5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-oxoimidazolidin-1-yl]-N-methylacetamide?

The InChIKey is OTWBXIAMGSCMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O2S2/c1-13-9-15(25-6-5-21-12-25)4-3-14(13)11-29-18-23-22-17(30-18)26-8-7-24(19(26)28)10-16(27)20-2/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,20,27).

What are the key properties of 2-[3-[5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-oxoimidazolidin-1-yl]-N-methylacetamide?

2-[3-[5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-oxoimidazolidin-1-yl]-N-methylacetamide has a molecular weight of 443.56 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-oxoimidazolidin-1-yl]-N-methylacetamide is sourced from PubChem (CID 176575827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).