[(1S,2S)-2-[2-[5-(1,3-benzothiazol-2-yl)pentyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate;dihydrochloride

C31H43Cl2FN2O3S — CID 139682387

About [(1S,2S)-2-[2-[5-(1,3-benzothiazol-2-yl)pentyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate;dihydrochloride

[(1S,2S)-2-[2-[5-(1,3-benzothiazol-2-yl)pentyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate;dihydrochloride (PubChem CID 139682387) has the molecular formula C31H43Cl2FN2O3S and a molecular weight of 613.67 g/mol. Its IUPAC name is [(1S,2S)-2-[2-[5-(1,3-benzothiazol-2-yl)pentyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate;dihydrochloride.

Molecular Properties

• Compound Name: [(1S,2S)-2-[2-[5-(1,3-benzothiazol-2-yl)pentyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate;dihydrochloride
• PubChem CID: 139682387
• Molecular Formula: C31H43Cl2FN2O3S
• Molecular Weight: 613.67 g/mol
• Exact Mass: 612.24
• IUPAC Name: [(1S,2S)-2-[2-[5-(1,3-benzothiazol-2-yl)pentyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate;dihydrochloride
• SMILES: COCC(=O)O[C@]1(CCN(C)CCCCCc2nc3ccccc3s2)CCc2cc(F)ccc2[C@@H]1C(C)C.Cl.Cl
• InChI: InChI=1S/C31H41FN2O3S.2ClH/c1-22(2)30-25-14-13-24(32)20-23(25)15-16-31(30,37-29(35)21-36-4)17-19-34(3)18-9-5-6-12-28-33-26-10-7-8-11-27(26)38-28;;/h7-8,10-11,13-14,20,22,30H,5-6,9,12,15-19,21H2,1-4H3;2*1H/t30-,31-;;/m0../s1
• InChIKey: GQFAZORAXCUZOG-YBZGWEFGSA-N
• XLogP: 7.63
• TPSA: 51.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.67
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	0
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 [(1S,2S)-2-[2-[5-(1,3-benzothiazol-2-yl)pentyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate;dihydrochloride?

The IUPAC name of [(1S,2S)-2-[2-[5-(1,3-benzothiazol-2-yl)pentyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate;dihydrochloride (CID 139682387) is [(1S,2S)-2-[2-[5-(1,3-benzothiazol-2-yl)pentyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate;dihydrochloride.

What is the SMILES notation for [(1S,2S)-2-[2-[5-(1,3-benzothiazol-2-yl)pentyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate;dihydrochloride?

The canonical SMILES for [(1S,2S)-2-[2-[5-(1,3-benzothiazol-2-yl)pentyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate;dihydrochloride is COCC(=O)O[C@]1(CCN(C)CCCCCc2nc3ccccc3s2)CCc2cc(F)ccc2[C@@H]1C(C)C.Cl.Cl.

What is the InChIKey of [(1S,2S)-2-[2-[5-(1,3-benzothiazol-2-yl)pentyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate;dihydrochloride?

The InChIKey is GQFAZORAXCUZOG-YBZGWEFGSA-N. The full InChI is InChI=1S/C31H41FN2O3S.2ClH/c1-22(2)30-25-14-13-24(32)20-23(25)15-16-31(30,37-29(35)21-36-4)17-19-34(3)18-9-5-6-12-28-33-26-10-7-8-11-27(26)38-28;;/h7-8,10-11,13-14,20,22,30H,5-6,9,12,15-19,21H2,1-4H3;2*1H/t30-,31-;;/m0../s1.

What are the key properties of [(1S,2S)-2-[2-[5-(1,3-benzothiazol-2-yl)pentyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate;dihydrochloride?

[(1S,2S)-2-[2-[5-(1,3-benzothiazol-2-yl)pentyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate;dihydrochloride has a molecular weight of 613.67 g/mol, XLogP of 7.63, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S)-2-[2-[5-(1,3-benzothiazol-2-yl)pentyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate;dihydrochloride is sourced from PubChem (CID 139682387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).