N-(2,5-dimethylphenyl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide

C23H22N4O2S2 — CID 46675533

About N-(2,5-dimethylphenyl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide

N-(2,5-dimethylphenyl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide (PubChem CID 46675533) has the molecular formula C23H22N4O2S2 and a molecular weight of 450.59 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-(2,5-dimethylphenyl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide
• PubChem CID: 46675533
• Molecular Formula: C23H22N4O2S2
• Molecular Weight: 450.59 g/mol
• Exact Mass: 450.12
• IUPAC Name: N-(2,5-dimethylphenyl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide
• SMILES: Cc1ccc(C)c(NC(=O)C(Sc2nnc(NCc3ccco3)s2)c2ccccc2)c1
• InChI: InChI=1S/C23H22N4O2S2/c1-15-10-11-16(2)19(13-15)25-21(28)20(17-7-4-3-5-8-17)30-23-27-26-22(31-23)24-14-18-9-6-12-29-18/h3-13,20H,14H2,1-2H3,(H,24,26)(H,25,28)
• InChIKey: HNGAKQSRMFOYEW-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 80.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.59
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide?

The IUPAC name of N-(2,5-dimethylphenyl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide (CID 46675533) is N-(2,5-dimethylphenyl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide.

What is the SMILES notation for N-(2,5-dimethylphenyl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide?

The canonical SMILES for N-(2,5-dimethylphenyl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide is Cc1ccc(C)c(NC(=O)C(Sc2nnc(NCc3ccco3)s2)c2ccccc2)c1.

What is the InChIKey of N-(2,5-dimethylphenyl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide?

The InChIKey is HNGAKQSRMFOYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S2/c1-15-10-11-16(2)19(13-15)25-21(28)20(17-7-4-3-5-8-17)30-23-27-26-22(31-23)24-14-18-9-6-12-29-18/h3-13,20H,14H2,1-2H3,(H,24,26)(H,25,28).

What are the key properties of N-(2,5-dimethylphenyl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide?

N-(2,5-dimethylphenyl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide has a molecular weight of 450.59 g/mol, XLogP of 5.83, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,5-dimethylphenyl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide is sourced from PubChem (CID 46675533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).