2-[2-(2,5-dimethoxyanilino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N,N-diethylacetamide

C28H41N3O5S — CID 4983176

About 2-[2-(2,5-dimethoxyanilino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N,N-diethylacetamide

2-[2-(2,5-dimethoxyanilino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N,N-diethylacetamide (PubChem CID 4983176) has the molecular formula C28H41N3O5S and a molecular weight of 531.72 g/mol. Its IUPAC name is 2-[2-(2,5-dimethoxyanilino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N,N-diethylacetamide.

Molecular Properties

• Compound Name: 2-[2-(2,5-dimethoxyanilino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N,N-diethylacetamide
• PubChem CID: 4983176
• Molecular Formula: C28H41N3O5S
• Molecular Weight: 531.72 g/mol
• Exact Mass: 531.28
• IUPAC Name: 2-[2-(2,5-dimethoxyanilino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N,N-diethylacetamide
• SMILES: CCN(CC)C(=O)CC1c2nc(Nc3cc(OC)ccc3OC)sc2CC2C(C)(CO)C(O)CCC12C
• InChI: InChI=1S/C28H41N3O5S/c1-7-31(8-2)24(34)14-18-25-21(15-22-27(18,3)12-11-23(33)28(22,4)16-32)37-26(30-25)29-19-13-17(35-5)9-10-20(19)36-6/h9-10,13,18,22-23,32-33H,7-8,11-12,14-16H2,1-6H3,(H,29,30)
• InChIKey: SLHDWFNUIGCOGC-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 104.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.72
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dimethoxyanilino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N,N-diethylacetamide?

The IUPAC name of 2-[2-(2,5-dimethoxyanilino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N,N-diethylacetamide (CID 4983176) is 2-[2-(2,5-dimethoxyanilino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N,N-diethylacetamide.

What is the SMILES notation for 2-[2-(2,5-dimethoxyanilino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N,N-diethylacetamide?

The canonical SMILES for 2-[2-(2,5-dimethoxyanilino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N,N-diethylacetamide is CCN(CC)C(=O)CC1c2nc(Nc3cc(OC)ccc3OC)sc2CC2C(C)(CO)C(O)CCC12C.

What is the InChIKey of 2-[2-(2,5-dimethoxyanilino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N,N-diethylacetamide?

The InChIKey is SLHDWFNUIGCOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O5S/c1-7-31(8-2)24(34)14-18-25-21(15-22-27(18,3)12-11-23(33)28(22,4)16-32)37-26(30-25)29-19-13-17(35-5)9-10-20(19)36-6/h9-10,13,18,22-23,32-33H,7-8,11-12,14-16H2,1-6H3,(H,29,30).

What are the key properties of 2-[2-(2,5-dimethoxyanilino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N,N-diethylacetamide?

2-[2-(2,5-dimethoxyanilino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N,N-diethylacetamide has a molecular weight of 531.72 g/mol, XLogP of 4.58, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2,5-dimethoxyanilino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N,N-diethylacetamide is sourced from PubChem (CID 4983176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).