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

C40H42N4S — CID 177020656

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

N-[1-[2-[6-ethenyl-5-[2-methyl-4-[(4-methylcyclohexyl)methyl]phenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine (PubChem CID 177020656) has the molecular formula C40H42N4S and a molecular weight of 610.87 g/mol. Its IUPAC name is N-[1-[2-[6-ethenyl-5-[2-methyl-4-[(4-methylcyclohexyl)methyl]phenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: N-[1-[2-[6-ethenyl-5-[2-methyl-4-[(4-methylcyclohexyl)methyl]phenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine
• PubChem CID: 177020656
• Molecular Formula: C40H42N4S
• Molecular Weight: 610.87 g/mol
• Exact Mass: 610.31
• IUPAC Name: N-[1-[2-[6-ethenyl-5-[2-methyl-4-[(4-methylcyclohexyl)methyl]phenyl]-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(CC2CCC(C)CC2)cc1C
• InChI: InChI=1S/C40H42N4S/c1-5-36-34(32-18-17-30(23-27(32)3)24-29-15-13-26(2)14-16-29)19-20-39(42-36)44-22-21-31-9-8-10-33(35(31)25-44)28(4)41-40-43-37-11-6-7-12-38(37)45-40/h5-12,17-20,23,26,29H,1,4,13-16,21-22,24-25H2,2-3H3,(H,41,43)
• InChIKey: FKIVAOQWBYZRMI-UHFFFAOYSA-N
• XLogP: 10.32
• TPSA: 41.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.87
LogP ≤ 5	10.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[1-[2-[6-ethenyl-5-[2-methyl-4-[(4-methylcyclohexyl)methyl]phenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine (CID 177020656) is N-[1-[2-[6-ethenyl-5-[2-methyl-4-[(4-methylcyclohexyl)methyl]phenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine.

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

The canonical SMILES for N-[1-[2-[6-ethenyl-5-[2-methyl-4-[(4-methylcyclohexyl)methyl]phenyl]-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(CC2CCC(C)CC2)cc1C.

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

The InChIKey is FKIVAOQWBYZRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N4S/c1-5-36-34(32-18-17-30(23-27(32)3)24-29-15-13-26(2)14-16-29)19-20-39(42-36)44-22-21-31-9-8-10-33(35(31)25-44)28(4)41-40-43-37-11-6-7-12-38(37)45-40/h5-12,17-20,23,26,29H,1,4,13-16,21-22,24-25H2,2-3H3,(H,41,43).

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

N-[1-[2-[6-ethenyl-5-[2-methyl-4-[(4-methylcyclohexyl)methyl]phenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine has a molecular weight of 610.87 g/mol, XLogP of 10.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[6-ethenyl-5-[2-methyl-4-[(4-methylcyclohexyl)methyl]phenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 177020656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).