5-[7-(difluoromethyl)-6-(5-methylthiophen-2-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-(oxan-4-yl)-1,2,3,6-tetrahydropyridin-4-amine

C26H32F2N4OS — CID 145091359

About 5-[7-(difluoromethyl)-6-(5-methylthiophen-2-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-(oxan-4-yl)-1,2,3,6-tetrahydropyridin-4-amine

5-[7-(difluoromethyl)-6-(5-methylthiophen-2-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-(oxan-4-yl)-1,2,3,6-tetrahydropyridin-4-amine (PubChem CID 145091359) has the molecular formula C26H32F2N4OS and a molecular weight of 486.63 g/mol. Its IUPAC name is 5-[7-(difluoromethyl)-6-(5-methylthiophen-2-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-(oxan-4-yl)-1,2,3,6-tetrahydropyridin-4-amine.

Molecular Properties

• Compound Name: 5-[7-(difluoromethyl)-6-(5-methylthiophen-2-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-(oxan-4-yl)-1,2,3,6-tetrahydropyridin-4-amine
• PubChem CID: 145091359
• Molecular Formula: C26H32F2N4OS
• Molecular Weight: 486.63 g/mol
• Exact Mass: 486.23
• IUPAC Name: 5-[7-(difluoromethyl)-6-(5-methylthiophen-2-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-(oxan-4-yl)-1,2,3,6-tetrahydropyridin-4-amine
• SMILES: [H]/N=C(\C1=C(NC2CCOCC2)CCNC1)N1CCCc2cc(-c3ccc(C)s3)c(C(F)F)cc21
• InChI: InChI=1S/C26H32F2N4OS/c1-16-4-5-24(34-16)19-13-17-3-2-10-32(23(17)14-20(19)25(27)28)26(29)21-15-30-9-6-22(21)31-18-7-11-33-12-8-18/h4-5,13-14,18,25,29-31H,2-3,6-12,15H2,1H3/b29-26+
• InChIKey: QLHJVINHPFLIEP-PBBVDAKRSA-N
• XLogP: 5.41
• TPSA: 60.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.63
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[7-(difluoromethyl)-6-(5-methylthiophen-2-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-(oxan-4-yl)-1,2,3,6-tetrahydropyridin-4-amine?

The IUPAC name of 5-[7-(difluoromethyl)-6-(5-methylthiophen-2-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-(oxan-4-yl)-1,2,3,6-tetrahydropyridin-4-amine (CID 145091359) is 5-[7-(difluoromethyl)-6-(5-methylthiophen-2-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-(oxan-4-yl)-1,2,3,6-tetrahydropyridin-4-amine.

What is the SMILES notation for 5-[7-(difluoromethyl)-6-(5-methylthiophen-2-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-(oxan-4-yl)-1,2,3,6-tetrahydropyridin-4-amine?

The canonical SMILES for 5-[7-(difluoromethyl)-6-(5-methylthiophen-2-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-(oxan-4-yl)-1,2,3,6-tetrahydropyridin-4-amine is [H]/N=C(\C1=C(NC2CCOCC2)CCNC1)N1CCCc2cc(-c3ccc(C)s3)c(C(F)F)cc21.

What is the InChIKey of 5-[7-(difluoromethyl)-6-(5-methylthiophen-2-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-(oxan-4-yl)-1,2,3,6-tetrahydropyridin-4-amine?

The InChIKey is QLHJVINHPFLIEP-PBBVDAKRSA-N. The full InChI is InChI=1S/C26H32F2N4OS/c1-16-4-5-24(34-16)19-13-17-3-2-10-32(23(17)14-20(19)25(27)28)26(29)21-15-30-9-6-22(21)31-18-7-11-33-12-8-18/h4-5,13-14,18,25,29-31H,2-3,6-12,15H2,1H3/b29-26+.

What are the key properties of 5-[7-(difluoromethyl)-6-(5-methylthiophen-2-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-(oxan-4-yl)-1,2,3,6-tetrahydropyridin-4-amine?

5-[7-(difluoromethyl)-6-(5-methylthiophen-2-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-(oxan-4-yl)-1,2,3,6-tetrahydropyridin-4-amine has a molecular weight of 486.63 g/mol, XLogP of 5.41, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-(difluoromethyl)-6-(5-methylthiophen-2-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-(oxan-4-yl)-1,2,3,6-tetrahydropyridin-4-amine is sourced from PubChem (CID 145091359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).