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;N-methylmethanamine;molecular hydrogen;hydrate

C28H43F2N5O2S — CID 145091358

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;N-methylmethanamine;molecular hydrogen;hydrate

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;N-methylmethanamine;molecular hydrogen;hydrate (PubChem CID 145091358) has the molecular formula C28H43F2N5O2S and a molecular weight of 551.75 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;N-methylmethanamine;molecular hydrogen;hydrate.

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;N-methylmethanamine;molecular hydrogen;hydrate
• PubChem CID: 145091358
• Molecular Formula: C28H43F2N5O2S
• Molecular Weight: 551.75 g/mol
• Exact Mass: 551.31
• 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;N-methylmethanamine;molecular hydrogen;hydrate
• SMILES: CNC.O.[H]/N=C(\C1=C(NC2CCOCC2)CCNC1)N1CCCc2cc(-c3ccc(C)s3)c(C(F)F)cc21.[H][H]
• InChI: InChI=1S/C26H32F2N4OS.C2H7N.H2O.H2/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;1-3-2;;/h4-5,13-14,18,25,29-31H,2-3,6-12,15H2,1H3;3H,1-2H3;1H2;1H/b29-26+
• InChIKey: LPUNQKBJXPTTPX-PURIYITRSA-N
• XLogP: 4.66
• TPSA: 103.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.75
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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;N-methylmethanamine;molecular hydrogen;hydrate?

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;N-methylmethanamine;molecular hydrogen;hydrate (CID 145091358) 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;N-methylmethanamine;molecular hydrogen;hydrate.

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;N-methylmethanamine;molecular hydrogen;hydrate?

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;N-methylmethanamine;molecular hydrogen;hydrate is CNC.O.[H]/N=C(\C1=C(NC2CCOCC2)CCNC1)N1CCCc2cc(-c3ccc(C)s3)c(C(F)F)cc21.[H][H].

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;N-methylmethanamine;molecular hydrogen;hydrate?

The InChIKey is LPUNQKBJXPTTPX-PURIYITRSA-N. The full InChI is InChI=1S/C26H32F2N4OS.C2H7N.H2O.H2/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;1-3-2;;/h4-5,13-14,18,25,29-31H,2-3,6-12,15H2,1H3;3H,1-2H3;1H2;1H/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;N-methylmethanamine;molecular hydrogen;hydrate?

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;N-methylmethanamine;molecular hydrogen;hydrate has a molecular weight of 551.75 g/mol, XLogP of 4.66, 5 rotatable bonds, 4 hydrogen bond donors, and 6 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;N-methylmethanamine;molecular hydrogen;hydrate is sourced from PubChem (CID 145091358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).