ethane;N-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]-N-methyl-1,3-benzothiazol-2-amine

C30H37N3O2S — CID 143247937

About ethane;N-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]-N-methyl-1,3-benzothiazol-2-amine

ethane;N-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]-N-methyl-1,3-benzothiazol-2-amine (PubChem CID 143247937) has the molecular formula C30H37N3O2S and a molecular weight of 503.71 g/mol. Its IUPAC name is ethane;N-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]-N-methyl-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: ethane;N-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]-N-methyl-1,3-benzothiazol-2-amine
• PubChem CID: 143247937
• Molecular Formula: C30H37N3O2S
• Molecular Weight: 503.71 g/mol
• Exact Mass: 503.26
• IUPAC Name: ethane;N-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]-N-methyl-1,3-benzothiazol-2-amine
• SMILES: CC.COc1ccc(C2CN(C)Cc3cc(OCCCN(C)c4nc5ccccc5s4)ccc32)cc1
• InChI: InChI=1S/C28H31N3O2S.C2H6/c1-30-18-21-17-23(13-14-24(21)25(19-30)20-9-11-22(32-3)12-10-20)33-16-6-15-31(2)28-29-26-7-4-5-8-27(26)34-28;1-2/h4-5,7-14,17,25H,6,15-16,18-19H2,1-3H3;1-2H3
• InChIKey: KFVXPXQEVYEWHY-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 37.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.71
LogP ≤ 5	6.81
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 ethane;N-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]-N-methyl-1,3-benzothiazol-2-amine?

The IUPAC name of ethane;N-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]-N-methyl-1,3-benzothiazol-2-amine (CID 143247937) is ethane;N-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]-N-methyl-1,3-benzothiazol-2-amine.

What is the SMILES notation for ethane;N-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]-N-methyl-1,3-benzothiazol-2-amine?

The canonical SMILES for ethane;N-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]-N-methyl-1,3-benzothiazol-2-amine is CC.COc1ccc(C2CN(C)Cc3cc(OCCCN(C)c4nc5ccccc5s4)ccc32)cc1.

What is the InChIKey of ethane;N-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]-N-methyl-1,3-benzothiazol-2-amine?

The InChIKey is KFVXPXQEVYEWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O2S.C2H6/c1-30-18-21-17-23(13-14-24(21)25(19-30)20-9-11-22(32-3)12-10-20)33-16-6-15-31(2)28-29-26-7-4-5-8-27(26)34-28;1-2/h4-5,7-14,17,25H,6,15-16,18-19H2,1-3H3;1-2H3.

What are the key properties of ethane;N-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]-N-methyl-1,3-benzothiazol-2-amine?

ethane;N-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]-N-methyl-1,3-benzothiazol-2-amine has a molecular weight of 503.71 g/mol, XLogP of 6.81, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;N-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]-N-methyl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 143247937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).