[2-(dibenzylamino)-2-oxoethyl] 2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C28H28N4O3S2 — CID 4851478

About [2-(dibenzylamino)-2-oxoethyl] 2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

[2-(dibenzylamino)-2-oxoethyl] 2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 4851478) has the molecular formula C28H28N4O3S2 and a molecular weight of 532.69 g/mol. Its IUPAC name is [2-(dibenzylamino)-2-oxoethyl] 2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

• Compound Name: [2-(dibenzylamino)-2-oxoethyl] 2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
• PubChem CID: 4851478
• Molecular Formula: C28H28N4O3S2
• Molecular Weight: 532.69 g/mol
• Exact Mass: 532.16
• IUPAC Name: [2-(dibenzylamino)-2-oxoethyl] 2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
• SMILES: Cc1cccc(C)c1Nc1nnc(SCC(=O)OCC(=O)N(Cc2ccccc2)Cc2ccccc2)s1
• InChI: InChI=1S/C28H28N4O3S2/c1-20-10-9-11-21(2)26(20)29-27-30-31-28(37-27)36-19-25(34)35-18-24(33)32(16-22-12-5-3-6-13-22)17-23-14-7-4-8-15-23/h3-15H,16-19H2,1-2H3,(H,29,30)
• InChIKey: KUELNVDAOLCLLX-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.69
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-(dibenzylamino)-2-oxoethyl] 2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?

The IUPAC name of [2-(dibenzylamino)-2-oxoethyl] 2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 4851478) is [2-(dibenzylamino)-2-oxoethyl] 2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

What is the SMILES notation for [2-(dibenzylamino)-2-oxoethyl] 2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?

The canonical SMILES for [2-(dibenzylamino)-2-oxoethyl] 2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is Cc1cccc(C)c1Nc1nnc(SCC(=O)OCC(=O)N(Cc2ccccc2)Cc2ccccc2)s1.

What is the InChIKey of [2-(dibenzylamino)-2-oxoethyl] 2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?

The InChIKey is KUELNVDAOLCLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3S2/c1-20-10-9-11-21(2)26(20)29-27-30-31-28(37-27)36-19-25(34)35-18-24(33)32(16-22-12-5-3-6-13-22)17-23-14-7-4-8-15-23/h3-15H,16-19H2,1-2H3,(H,29,30).

What are the key properties of [2-(dibenzylamino)-2-oxoethyl] 2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?

[2-(dibenzylamino)-2-oxoethyl] 2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 532.69 g/mol, XLogP of 5.76, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(dibenzylamino)-2-oxoethyl] 2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 4851478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).