N-[1-[2-[5-(4-butyl-2-methylphenyl)-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine

C36H36N4S — CID 170389853

About N-[1-[2-[5-(4-butyl-2-methylphenyl)-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine

N-[1-[2-[5-(4-butyl-2-methylphenyl)-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine (PubChem CID 170389853) has the molecular formula C36H36N4S and a molecular weight of 556.78 g/mol. Its IUPAC name is N-[1-[2-[5-(4-butyl-2-methylphenyl)-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: N-[1-[2-[5-(4-butyl-2-methylphenyl)-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine
• PubChem CID: 170389853
• Molecular Formula: C36H36N4S
• Molecular Weight: 556.78 g/mol
• Exact Mass: 556.27
• IUPAC Name: N-[1-[2-[5-(4-butyl-2-methylphenyl)-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine
• SMILES: C=Cc1nc(N2CCc3cccc(C(=C)Nc4nc5ccccc5s4)c3C2)ccc1-c1ccc(CCCC)cc1C
• InChI: InChI=1S/C36H36N4S/c1-5-7-11-26-16-17-28(24(3)22-26)30-18-19-35(38-32(30)6-2)40-21-20-27-12-10-13-29(31(27)23-40)25(4)37-36-39-33-14-8-9-15-34(33)41-36/h6,8-10,12-19,22H,2,4-5,7,11,20-21,23H2,1,3H3,(H,37,39)
• InChIKey: INFAGMHVTKPRTK-UHFFFAOYSA-N
• XLogP: 9.30
• TPSA: 41.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.78
LogP ≤ 5	9.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[5-(4-butyl-2-methylphenyl)-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine?

The IUPAC name of N-[1-[2-[5-(4-butyl-2-methylphenyl)-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine (CID 170389853) is N-[1-[2-[5-(4-butyl-2-methylphenyl)-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine.

What is the SMILES notation for N-[1-[2-[5-(4-butyl-2-methylphenyl)-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine?

The canonical SMILES for N-[1-[2-[5-(4-butyl-2-methylphenyl)-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine is C=Cc1nc(N2CCc3cccc(C(=C)Nc4nc5ccccc5s4)c3C2)ccc1-c1ccc(CCCC)cc1C.

What is the InChIKey of N-[1-[2-[5-(4-butyl-2-methylphenyl)-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine?

The InChIKey is INFAGMHVTKPRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N4S/c1-5-7-11-26-16-17-28(24(3)22-26)30-18-19-35(38-32(30)6-2)40-21-20-27-12-10-13-29(31(27)23-40)25(4)37-36-39-33-14-8-9-15-34(33)41-36/h6,8-10,12-19,22H,2,4-5,7,11,20-21,23H2,1,3H3,(H,37,39).

What are the key properties of N-[1-[2-[5-(4-butyl-2-methylphenyl)-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine?

N-[1-[2-[5-(4-butyl-2-methylphenyl)-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine has a molecular weight of 556.78 g/mol, XLogP of 9.30, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[5-(4-butyl-2-methylphenyl)-6-ethenyl-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 170389853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).