5-(2-cyclohexylethyl)-2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine;ethene;1-ethyl-6-oxopyridine-2-carbaldehyde;methanamine

C28H44F2N4O3S — CID 145452184

About 5-(2-cyclohexylethyl)-2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine;ethene;1-ethyl-6-oxopyridine-2-carbaldehyde;methanamine

5-(2-cyclohexylethyl)-2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine;ethene;1-ethyl-6-oxopyridine-2-carbaldehyde;methanamine (PubChem CID 145452184) has the molecular formula C28H44F2N4O3S and a molecular weight of 554.75 g/mol. Its IUPAC name is 5-(2-cyclohexylethyl)-2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine;ethene;1-ethyl-6-oxopyridine-2-carbaldehyde;methanamine.

Molecular Properties

• Compound Name: 5-(2-cyclohexylethyl)-2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine;ethene;1-ethyl-6-oxopyridine-2-carbaldehyde;methanamine
• PubChem CID: 145452184
• Molecular Formula: C28H44F2N4O3S
• Molecular Weight: 554.75 g/mol
• Exact Mass: 554.31
• IUPAC Name: 5-(2-cyclohexylethyl)-2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine;ethene;1-ethyl-6-oxopyridine-2-carbaldehyde;methanamine
• SMILES: C=C.CC(F)(F)COc1nc2c(s1)CCN(CCC1CCCCC1)C2.CCn1c(C=O)cccc1=O.CN
• InChI: InChI=1S/C17H26F2N2OS.C8H9NO2.C2H4.CH5N/c1-17(18,19)12-22-16-20-14-11-21(10-8-15(14)23-16)9-7-13-5-3-2-4-6-13;1-2-9-7(6-10)4-3-5-8(9)11;2*1-2/h13H,2-12H2,1H3;3-6H,2H2,1H3;1-2H2;2H2,1H3
• InChIKey: LZBWXIZGDNZTIR-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 90.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.75
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2-cyclohexylethyl)-2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine;ethene;1-ethyl-6-oxopyridine-2-carbaldehyde;methanamine?

The IUPAC name of 5-(2-cyclohexylethyl)-2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine;ethene;1-ethyl-6-oxopyridine-2-carbaldehyde;methanamine (CID 145452184) is 5-(2-cyclohexylethyl)-2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine;ethene;1-ethyl-6-oxopyridine-2-carbaldehyde;methanamine.

What is the SMILES notation for 5-(2-cyclohexylethyl)-2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine;ethene;1-ethyl-6-oxopyridine-2-carbaldehyde;methanamine?

The canonical SMILES for 5-(2-cyclohexylethyl)-2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine;ethene;1-ethyl-6-oxopyridine-2-carbaldehyde;methanamine is C=C.CC(F)(F)COc1nc2c(s1)CCN(CCC1CCCCC1)C2.CCn1c(C=O)cccc1=O.CN.

What is the InChIKey of 5-(2-cyclohexylethyl)-2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine;ethene;1-ethyl-6-oxopyridine-2-carbaldehyde;methanamine?

The InChIKey is LZBWXIZGDNZTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F2N2OS.C8H9NO2.C2H4.CH5N/c1-17(18,19)12-22-16-20-14-11-21(10-8-15(14)23-16)9-7-13-5-3-2-4-6-13;1-2-9-7(6-10)4-3-5-8(9)11;2*1-2/h13H,2-12H2,1H3;3-6H,2H2,1H3;1-2H2;2H2,1H3.

What are the key properties of 5-(2-cyclohexylethyl)-2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine;ethene;1-ethyl-6-oxopyridine-2-carbaldehyde;methanamine?

5-(2-cyclohexylethyl)-2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine;ethene;1-ethyl-6-oxopyridine-2-carbaldehyde;methanamine has a molecular weight of 554.75 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-cyclohexylethyl)-2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine;ethene;1-ethyl-6-oxopyridine-2-carbaldehyde;methanamine is sourced from PubChem (CID 145452184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).