N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-N-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine

C32H30F3N5S — CID 20763985

About N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-N-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine

N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-N-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 20763985) has the molecular formula C32H30F3N5S and a molecular weight of 573.69 g/mol. Its IUPAC name is N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-N-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.

Molecular Properties

• Compound Name: N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-N-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
• PubChem CID: 20763985
• Molecular Formula: C32H30F3N5S
• Molecular Weight: 573.69 g/mol
• Exact Mass: 573.22
• IUPAC Name: N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-N-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
• SMILES: FC(F)(F)c1ccc2sc(CN(Cc3ccc(CNCc4ccccn4)cc3)C3CCCc4cccnc43)nc2c1
• InChI: InChI=1S/C32H30F3N5S/c33-32(34,35)25-13-14-29-27(17-25)39-30(41-29)21-40(28-8-3-5-24-6-4-16-38-31(24)28)20-23-11-9-22(10-12-23)18-36-19-26-7-1-2-15-37-26/h1-2,4,6-7,9-17,28,36H,3,5,8,18-21H2
• InChIKey: DNINFBBMJKEMDM-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 53.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.69
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-N-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?

The IUPAC name of N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-N-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (CID 20763985) is N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-N-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.

What is the SMILES notation for N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-N-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?

The canonical SMILES for N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-N-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is FC(F)(F)c1ccc2sc(CN(Cc3ccc(CNCc4ccccn4)cc3)C3CCCc4cccnc43)nc2c1.

What is the InChIKey of N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-N-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?

The InChIKey is DNINFBBMJKEMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N5S/c33-32(34,35)25-13-14-29-27(17-25)39-30(41-29)21-40(28-8-3-5-24-6-4-16-38-31(24)28)20-23-11-9-22(10-12-23)18-36-19-26-7-1-2-15-37-26/h1-2,4,6-7,9-17,28,36H,3,5,8,18-21H2.

What are the key properties of N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-N-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?

N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-N-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine has a molecular weight of 573.69 g/mol, XLogP of 7.47, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-N-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is sourced from PubChem (CID 20763985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).