3-(3-chlorophenyl)-N-[4-[2-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]propanamide

C25H32ClF2N3O2S — CID 138671588

About 3-(3-chlorophenyl)-N-[4-[2-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]propanamide

3-(3-chlorophenyl)-N-[4-[2-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]propanamide (PubChem CID 138671588) has the molecular formula C25H32ClF2N3O2S and a molecular weight of 512.07 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-N-[4-[2-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]propanamide.

Molecular Properties

• Compound Name: 3-(3-chlorophenyl)-N-[4-[2-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]propanamide
• PubChem CID: 138671588
• Molecular Formula: C25H32ClF2N3O2S
• Molecular Weight: 512.07 g/mol
• Exact Mass: 511.19
• IUPAC Name: 3-(3-chlorophenyl)-N-[4-[2-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]propanamide
• SMILES: O=C(CCc1cccc(Cl)c1)NC1CCC(CCN2CCc3sc(OCC(F)F)nc3C2)CC1
• InChI: InChI=1S/C25H32ClF2N3O2S/c26-19-3-1-2-18(14-19)6-9-24(32)29-20-7-4-17(5-8-20)10-12-31-13-11-22-21(15-31)30-25(34-22)33-16-23(27)28/h1-3,14,17,20,23H,4-13,15-16H2,(H,29,32)
• InChIKey: WKKUKJGUNBMYCD-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.07
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-N-[4-[2-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]propanamide?

The IUPAC name of 3-(3-chlorophenyl)-N-[4-[2-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]propanamide (CID 138671588) is 3-(3-chlorophenyl)-N-[4-[2-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]propanamide.

What is the SMILES notation for 3-(3-chlorophenyl)-N-[4-[2-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]propanamide?

The canonical SMILES for 3-(3-chlorophenyl)-N-[4-[2-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]propanamide is O=C(CCc1cccc(Cl)c1)NC1CCC(CCN2CCc3sc(OCC(F)F)nc3C2)CC1.

What is the InChIKey of 3-(3-chlorophenyl)-N-[4-[2-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]propanamide?

The InChIKey is WKKUKJGUNBMYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClF2N3O2S/c26-19-3-1-2-18(14-19)6-9-24(32)29-20-7-4-17(5-8-20)10-12-31-13-11-22-21(15-31)30-25(34-22)33-16-23(27)28/h1-3,14,17,20,23H,4-13,15-16H2,(H,29,32).

What are the key properties of 3-(3-chlorophenyl)-N-[4-[2-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]propanamide?

3-(3-chlorophenyl)-N-[4-[2-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]propanamide has a molecular weight of 512.07 g/mol, XLogP of 5.50, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chlorophenyl)-N-[4-[2-[2-(2,2-difluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]propanamide is sourced from PubChem (CID 138671588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).