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

C23H35N3O2S — CID 3405164

About 2-[5-hydroxy-4,8a-dimethyl-2-(prop-2-enylamino)-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-(prop-2-enylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide (PubChem CID 3405164) has the molecular formula C23H35N3O2S and a molecular weight of 417.62 g/mol. Its IUPAC name is 2-[5-hydroxy-4,8a-dimethyl-2-(prop-2-enylamino)-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-(prop-2-enylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide
• PubChem CID: 3405164
• Molecular Formula: C23H35N3O2S
• Molecular Weight: 417.62 g/mol
• Exact Mass: 417.24
• IUPAC Name: 2-[5-hydroxy-4,8a-dimethyl-2-(prop-2-enylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide
• SMILES: C=CCNc1nc2c(s1)CC1(C)CCC(C(C)C(=O)N(C)CC=C)C(O)C1C2C
• InChI: InChI=1S/C23H35N3O2S/c1-7-11-24-22-25-19-15(4)18-20(27)16(14(3)21(28)26(6)12-8-2)9-10-23(18,5)13-17(19)29-22/h7-8,14-16,18,20,27H,1-2,9-13H2,3-6H3,(H,24,25)
• InChIKey: FBPHTZQNYHKOSL-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 65.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.62
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(prop-2-enylamino)-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-(prop-2-enylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide (CID 3405164) is 2-[5-hydroxy-4,8a-dimethyl-2-(prop-2-enylamino)-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-(prop-2-enylamino)-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-(prop-2-enylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide is C=CCNc1nc2c(s1)CC1(C)CCC(C(C)C(=O)N(C)CC=C)C(O)C1C2C.

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

The InChIKey is FBPHTZQNYHKOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O2S/c1-7-11-24-22-25-19-15(4)18-20(27)16(14(3)21(28)26(6)12-8-2)9-10-23(18,5)13-17(19)29-22/h7-8,14-16,18,20,27H,1-2,9-13H2,3-6H3,(H,24,25).

What are the key properties of 2-[5-hydroxy-4,8a-dimethyl-2-(prop-2-enylamino)-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-(prop-2-enylamino)-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 417.62 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-hydroxy-4,8a-dimethyl-2-(prop-2-enylamino)-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 3405164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).