2-[2-(butylamino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-[2-(dimethylamino)ethyl]-N-methylpropanamide

C25H44N4O2S — CID 3801914

About 2-[2-(butylamino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-[2-(dimethylamino)ethyl]-N-methylpropanamide

2-[2-(butylamino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-[2-(dimethylamino)ethyl]-N-methylpropanamide (PubChem CID 3801914) has the molecular formula C25H44N4O2S and a molecular weight of 464.72 g/mol. Its IUPAC name is 2-[2-(butylamino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-[2-(dimethylamino)ethyl]-N-methylpropanamide.

Molecular Properties

• Compound Name: 2-[2-(butylamino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-[2-(dimethylamino)ethyl]-N-methylpropanamide
• PubChem CID: 3801914
• Molecular Formula: C25H44N4O2S
• Molecular Weight: 464.72 g/mol
• Exact Mass: 464.32
• IUPAC Name: 2-[2-(butylamino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-[2-(dimethylamino)ethyl]-N-methylpropanamide
• SMILES: CCCCNc1nc2c(s1)CC1(C)CCC(C(C)C(=O)N(C)CCN(C)C)C(O)C1C2C
• InChI: InChI=1S/C25H44N4O2S/c1-8-9-12-26-24-27-21-17(3)20-22(30)18(10-11-25(20,4)15-19(21)32-24)16(2)23(31)29(7)14-13-28(5)6/h16-18,20,22,30H,8-15H2,1-7H3,(H,26,27)
• InChIKey: UMPUODFYXRUEIV-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 68.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.72
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(butylamino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-[2-(dimethylamino)ethyl]-N-methylpropanamide?

The IUPAC name of 2-[2-(butylamino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-[2-(dimethylamino)ethyl]-N-methylpropanamide (CID 3801914) is 2-[2-(butylamino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-[2-(dimethylamino)ethyl]-N-methylpropanamide.

What is the SMILES notation for 2-[2-(butylamino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-[2-(dimethylamino)ethyl]-N-methylpropanamide?

The canonical SMILES for 2-[2-(butylamino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-[2-(dimethylamino)ethyl]-N-methylpropanamide is CCCCNc1nc2c(s1)CC1(C)CCC(C(C)C(=O)N(C)CCN(C)C)C(O)C1C2C.

What is the InChIKey of 2-[2-(butylamino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-[2-(dimethylamino)ethyl]-N-methylpropanamide?

The InChIKey is UMPUODFYXRUEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N4O2S/c1-8-9-12-26-24-27-21-17(3)20-22(30)18(10-11-25(20,4)15-19(21)32-24)16(2)23(31)29(7)14-13-28(5)6/h16-18,20,22,30H,8-15H2,1-7H3,(H,26,27).

What are the key properties of 2-[2-(butylamino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-[2-(dimethylamino)ethyl]-N-methylpropanamide?

2-[2-(butylamino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-[2-(dimethylamino)ethyl]-N-methylpropanamide has a molecular weight of 464.72 g/mol, XLogP of 4.06, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(butylamino)-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-[2-(dimethylamino)ethyl]-N-methylpropanamide is sourced from PubChem (CID 3801914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).