3-(2,4-difluorophenyl)-2-[2-(4-methylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]heptan-3-ol

C26H30F2N2OS — CID 123987034

About 3-(2,4-difluorophenyl)-2-[2-(4-methylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]heptan-3-ol

3-(2,4-difluorophenyl)-2-[2-(4-methylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]heptan-3-ol (PubChem CID 123987034) has the molecular formula C26H30F2N2OS and a molecular weight of 456.60 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-2-[2-(4-methylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]heptan-3-ol.

Molecular Properties

• Compound Name: 3-(2,4-difluorophenyl)-2-[2-(4-methylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]heptan-3-ol
• PubChem CID: 123987034
• Molecular Formula: C26H30F2N2OS
• Molecular Weight: 456.60 g/mol
• Exact Mass: 456.20
• IUPAC Name: 3-(2,4-difluorophenyl)-2-[2-(4-methylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]heptan-3-ol
• SMILES: CCCCC(O)(c1ccc(F)cc1F)C(C)N1CCc2nc(-c3ccc(C)cc3)sc2C1
• InChI: InChI=1S/C26H30F2N2OS/c1-4-5-13-26(31,21-11-10-20(27)15-22(21)28)18(3)30-14-12-23-24(16-30)32-25(29-23)19-8-6-17(2)7-9-19/h6-11,15,18,31H,4-5,12-14,16H2,1-3H3
• InChIKey: LTVIXSSRHSYTRR-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 36.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.60
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-2-[2-(4-methylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]heptan-3-ol?

The IUPAC name of 3-(2,4-difluorophenyl)-2-[2-(4-methylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]heptan-3-ol (CID 123987034) is 3-(2,4-difluorophenyl)-2-[2-(4-methylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]heptan-3-ol.

What is the SMILES notation for 3-(2,4-difluorophenyl)-2-[2-(4-methylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]heptan-3-ol?

The canonical SMILES for 3-(2,4-difluorophenyl)-2-[2-(4-methylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]heptan-3-ol is CCCCC(O)(c1ccc(F)cc1F)C(C)N1CCc2nc(-c3ccc(C)cc3)sc2C1.

What is the InChIKey of 3-(2,4-difluorophenyl)-2-[2-(4-methylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]heptan-3-ol?

The InChIKey is LTVIXSSRHSYTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N2OS/c1-4-5-13-26(31,21-11-10-20(27)15-22(21)28)18(3)30-14-12-23-24(16-30)32-25(29-23)19-8-6-17(2)7-9-19/h6-11,15,18,31H,4-5,12-14,16H2,1-3H3.

What are the key properties of 3-(2,4-difluorophenyl)-2-[2-(4-methylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]heptan-3-ol?

3-(2,4-difluorophenyl)-2-[2-(4-methylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]heptan-3-ol has a molecular weight of 456.60 g/mol, XLogP of 6.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-difluorophenyl)-2-[2-(4-methylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]heptan-3-ol is sourced from PubChem (CID 123987034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).