N-(2,5-dimethylphenyl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

C21H24N4O2S2 — CID 46618037

About N-(2,5-dimethylphenyl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

N-(2,5-dimethylphenyl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 46618037) has the molecular formula C21H24N4O2S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-(2,5-dimethylphenyl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
• PubChem CID: 46618037
• Molecular Formula: C21H24N4O2S2
• Molecular Weight: 428.58 g/mol
• Exact Mass: 428.13
• IUPAC Name: N-(2,5-dimethylphenyl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
• SMILES: CCOc1ccccc1Nc1nnc(SC(C)C(=O)Nc2cc(C)ccc2C)s1
• InChI: InChI=1S/C21H24N4O2S2/c1-5-27-18-9-7-6-8-16(18)23-20-24-25-21(29-20)28-15(4)19(26)22-17-12-13(2)10-11-14(17)3/h6-12,15H,5H2,1-4H3,(H,22,26)(H,23,24)
• InChIKey: DEJLUAHAEGMEEW-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 76.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.58
LogP ≤ 5	5.42
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-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?

The IUPAC name of N-(2,5-dimethylphenyl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 46618037) is N-(2,5-dimethylphenyl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

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

The canonical SMILES for N-(2,5-dimethylphenyl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is CCOc1ccccc1Nc1nnc(SC(C)C(=O)Nc2cc(C)ccc2C)s1.

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

The InChIKey is DEJLUAHAEGMEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S2/c1-5-27-18-9-7-6-8-16(18)23-20-24-25-21(29-20)28-15(4)19(26)22-17-12-13(2)10-11-14(17)3/h6-12,15H,5H2,1-4H3,(H,22,26)(H,23,24).

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

N-(2,5-dimethylphenyl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 428.58 g/mol, XLogP of 5.42, 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-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 46618037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).