2-[5-hydroxy-4,8a-dimethyl-2-[(2-methylsulfanylacetyl)amino]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide

C23H35N3O3S2 — CID 3859242

About 2-[5-hydroxy-4,8a-dimethyl-2-[(2-methylsulfanylacetyl)amino]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide

2-[5-hydroxy-4,8a-dimethyl-2-[(2-methylsulfanylacetyl)amino]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide (PubChem CID 3859242) has the molecular formula C23H35N3O3S2 and a molecular weight of 465.69 g/mol. Its IUPAC name is 2-[5-hydroxy-4,8a-dimethyl-2-[(2-methylsulfanylacetyl)amino]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide.

Molecular Properties

• Compound Name: 2-[5-hydroxy-4,8a-dimethyl-2-[(2-methylsulfanylacetyl)amino]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide
• PubChem CID: 3859242
• Molecular Formula: C23H35N3O3S2
• Molecular Weight: 465.69 g/mol
• Exact Mass: 465.21
• IUPAC Name: 2-[5-hydroxy-4,8a-dimethyl-2-[(2-methylsulfanylacetyl)amino]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide
• SMILES: C=CCN(C)C(=O)C(C)C1CCC2(C)Cc3sc(NC(=O)CSC)nc3C(C)C2C1O
• InChI: InChI=1S/C23H35N3O3S2/c1-7-10-26(5)21(29)13(2)15-8-9-23(4)11-16-19(14(3)18(23)20(15)28)25-22(31-16)24-17(27)12-30-6/h7,13-15,18,20,28H,1,8-12H2,2-6H3,(H,24,25,27)
• InChIKey: MFRFSPBNEUBNAC-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 82.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.69
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-hydroxy-4,8a-dimethyl-2-[(2-methylsulfanylacetyl)amino]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide?

The IUPAC name of 2-[5-hydroxy-4,8a-dimethyl-2-[(2-methylsulfanylacetyl)amino]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide (CID 3859242) is 2-[5-hydroxy-4,8a-dimethyl-2-[(2-methylsulfanylacetyl)amino]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide.

What is the SMILES notation for 2-[5-hydroxy-4,8a-dimethyl-2-[(2-methylsulfanylacetyl)amino]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide?

The canonical SMILES for 2-[5-hydroxy-4,8a-dimethyl-2-[(2-methylsulfanylacetyl)amino]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide is C=CCN(C)C(=O)C(C)C1CCC2(C)Cc3sc(NC(=O)CSC)nc3C(C)C2C1O.

What is the InChIKey of 2-[5-hydroxy-4,8a-dimethyl-2-[(2-methylsulfanylacetyl)amino]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide?

The InChIKey is MFRFSPBNEUBNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O3S2/c1-7-10-26(5)21(29)13(2)15-8-9-23(4)11-16-19(14(3)18(23)20(15)28)25-22(31-16)24-17(27)12-30-6/h7,13-15,18,20,28H,1,8-12H2,2-6H3,(H,24,25,27).

What are the key properties of 2-[5-hydroxy-4,8a-dimethyl-2-[(2-methylsulfanylacetyl)amino]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide?

2-[5-hydroxy-4,8a-dimethyl-2-[(2-methylsulfanylacetyl)amino]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide has a molecular weight of 465.69 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-hydroxy-4,8a-dimethyl-2-[(2-methylsulfanylacetyl)amino]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide is sourced from PubChem (CID 3859242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).