N-(2,2-difluoropropoxy)-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-quinolin-8-imine

C21H20F2N4OS — CID 123360423

About N-(2,2-difluoropropoxy)-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-quinolin-8-imine

N-(2,2-difluoropropoxy)-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-quinolin-8-imine (PubChem CID 123360423) has the molecular formula C21H20F2N4OS and a molecular weight of 414.48 g/mol. Its IUPAC name is N-(2,2-difluoropropoxy)-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-quinolin-8-imine.

Molecular Properties

• Compound Name: N-(2,2-difluoropropoxy)-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-quinolin-8-imine
• PubChem CID: 123360423
• Molecular Formula: C21H20F2N4OS
• Molecular Weight: 414.48 g/mol
• Exact Mass: 414.13
• IUPAC Name: N-(2,2-difluoropropoxy)-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-quinolin-8-imine
• SMILES: Cc1nc(-c2cccnc2)sc1-c1ccc2c(n1)C(=NOCC(C)(F)F)CCC2
• InChI: InChI=1S/C21H20F2N4OS/c1-13-19(29-20(25-13)15-6-4-10-24-11-15)17-9-8-14-5-3-7-16(18(14)26-17)27-28-12-21(2,22)23/h4,6,8-11H,3,5,7,12H2,1-2H3
• InChIKey: DJNDKTMYMMILEL-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 60.26 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.48
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoropropoxy)-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-quinolin-8-imine?

The IUPAC name of N-(2,2-difluoropropoxy)-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-quinolin-8-imine (CID 123360423) is N-(2,2-difluoropropoxy)-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-quinolin-8-imine.

What is the SMILES notation for N-(2,2-difluoropropoxy)-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-quinolin-8-imine?

The canonical SMILES for N-(2,2-difluoropropoxy)-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-quinolin-8-imine is Cc1nc(-c2cccnc2)sc1-c1ccc2c(n1)C(=NOCC(C)(F)F)CCC2.

What is the InChIKey of N-(2,2-difluoropropoxy)-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-quinolin-8-imine?

The InChIKey is DJNDKTMYMMILEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4OS/c1-13-19(29-20(25-13)15-6-4-10-24-11-15)17-9-8-14-5-3-7-16(18(14)26-17)27-28-12-21(2,22)23/h4,6,8-11H,3,5,7,12H2,1-2H3.

What are the key properties of N-(2,2-difluoropropoxy)-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-quinolin-8-imine?

N-(2,2-difluoropropoxy)-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-quinolin-8-imine has a molecular weight of 414.48 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,2-difluoropropoxy)-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-quinolin-8-imine is sourced from PubChem (CID 123360423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).