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

C45H51N5S — CID 170569085

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

N-[1-[2-[6-ethenyl-5-[2-methyl-3-[4-(1-prop-2-enylpiperidin-4-yl)pentyl]phenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine (PubChem CID 170569085) has the molecular formula C45H51N5S and a molecular weight of 694.01 g/mol. Its IUPAC name is N-[1-[2-[6-ethenyl-5-[2-methyl-3-[4-(1-prop-2-enylpiperidin-4-yl)pentyl]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-3-[4-(1-prop-2-enylpiperidin-4-yl)pentyl]phenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine
• PubChem CID: 170569085
• Molecular Formula: C45H51N5S
• Molecular Weight: 694.01 g/mol
• Exact Mass: 693.39
• IUPAC Name: N-[1-[2-[6-ethenyl-5-[2-methyl-3-[4-(1-prop-2-enylpiperidin-4-yl)pentyl]phenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine
• SMILES: C=CCN1CCC(C(C)CCCc2cccc(-c3ccc(N4CCc5cccc(C(=C)Nc6nc7ccccc7s6)c5C4)nc3C=C)c2C)CC1
• InChI: InChI=1S/C45H51N5S/c1-6-26-49-27-23-34(24-28-49)31(3)13-10-14-35-15-11-17-37(32(35)4)39-21-22-44(47-41(39)7-2)50-29-25-36-16-12-18-38(40(36)30-50)33(5)46-45-48-42-19-8-9-20-43(42)51-45/h6-9,11-12,15-22,31,34H,1-2,5,10,13-14,23-30H2,3-4H3,(H,46,48)
• InChIKey: HFFYQXMQCNOPSS-UHFFFAOYSA-N
• XLogP: 10.81
• TPSA: 44.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.01
LogP ≤ 5	10.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[6-ethenyl-5-[2-methyl-3-[4-(1-prop-2-enylpiperidin-4-yl)pentyl]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-3-[4-(1-prop-2-enylpiperidin-4-yl)pentyl]phenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine (CID 170569085) is N-[1-[2-[6-ethenyl-5-[2-methyl-3-[4-(1-prop-2-enylpiperidin-4-yl)pentyl]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-3-[4-(1-prop-2-enylpiperidin-4-yl)pentyl]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-3-[4-(1-prop-2-enylpiperidin-4-yl)pentyl]phenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine is C=CCN1CCC(C(C)CCCc2cccc(-c3ccc(N4CCc5cccc(C(=C)Nc6nc7ccccc7s6)c5C4)nc3C=C)c2C)CC1.

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

The InChIKey is HFFYQXMQCNOPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H51N5S/c1-6-26-49-27-23-34(24-28-49)31(3)13-10-14-35-15-11-17-37(32(35)4)39-21-22-44(47-41(39)7-2)50-29-25-36-16-12-18-38(40(36)30-50)33(5)46-45-48-42-19-8-9-20-43(42)51-45/h6-9,11-12,15-22,31,34H,1-2,5,10,13-14,23-30H2,3-4H3,(H,46,48).

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

N-[1-[2-[6-ethenyl-5-[2-methyl-3-[4-(1-prop-2-enylpiperidin-4-yl)pentyl]phenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine has a molecular weight of 694.01 g/mol, XLogP of 10.81, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[6-ethenyl-5-[2-methyl-3-[4-(1-prop-2-enylpiperidin-4-yl)pentyl]phenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]ethenyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 170569085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).