2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide

C22H26N6O2S2 — CID 55570873

About 2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide

2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide (PubChem CID 55570873) has the molecular formula C22H26N6O2S2 and a molecular weight of 470.62 g/mol. Its IUPAC name is 2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide
• PubChem CID: 55570873
• Molecular Formula: C22H26N6O2S2
• Molecular Weight: 470.62 g/mol
• Exact Mass: 470.16
• IUPAC Name: 2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide
• SMILES: CC(=O)Nc1cccc(Nc2nnc(SCC(=O)N(C)Cc3ccc(N(C)C)cc3)s2)c1
• InChI: InChI=1S/C22H26N6O2S2/c1-15(29)23-17-6-5-7-18(12-17)24-21-25-26-22(32-21)31-14-20(30)28(4)13-16-8-10-19(11-9-16)27(2)3/h5-12H,13-14H2,1-4H3,(H,23,29)(H,24,25)
• InChIKey: VXIPMMHHYPJMGX-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 90.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.62
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide?

The IUPAC name of 2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide (CID 55570873) is 2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide.

What is the SMILES notation for 2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide?

The canonical SMILES for 2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide is CC(=O)Nc1cccc(Nc2nnc(SCC(=O)N(C)Cc3ccc(N(C)C)cc3)s2)c1.

What is the InChIKey of 2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide?

The InChIKey is VXIPMMHHYPJMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2S2/c1-15(29)23-17-6-5-7-18(12-17)24-21-25-26-22(32-21)31-14-20(30)28(4)13-16-8-10-19(11-9-16)27(2)3/h5-12H,13-14H2,1-4H3,(H,23,29)(H,24,25).

What are the key properties of 2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide?

2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide has a molecular weight of 470.62 g/mol, XLogP of 4.06, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide is sourced from PubChem (CID 55570873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).