N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2,2-difluoro-1,3-benzodioxole-4-carboxamide

C25H29F4N3O4S — CID 138670821

About N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2,2-difluoro-1,3-benzodioxole-4-carboxamide

N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2,2-difluoro-1,3-benzodioxole-4-carboxamide (PubChem CID 138670821) has the molecular formula C25H29F4N3O4S and a molecular weight of 543.58 g/mol. Its IUPAC name is N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2,2-difluoro-1,3-benzodioxole-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2,2-difluoro-1,3-benzodioxole-4-carboxamide
• PubChem CID: 138670821
• Molecular Formula: C25H29F4N3O4S
• Molecular Weight: 543.58 g/mol
• Exact Mass: 543.18
• IUPAC Name: N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2,2-difluoro-1,3-benzodioxole-4-carboxamide
• SMILES: CC(F)(F)COc1nc2c(s1)CCN(CCC1CCC(NC(=O)c3cccc4c3OC(F)(F)O4)CC1)C2
• InChI: InChI=1S/C25H29F4N3O4S/c1-24(26,27)14-34-23-31-18-13-32(12-10-20(18)37-23)11-9-15-5-7-16(8-6-15)30-22(33)17-3-2-4-19-21(17)36-25(28,29)35-19/h2-4,15-16H,5-14H2,1H3,(H,30,33)
• InChIKey: UUDIUUVTJYLLOL-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 72.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.58
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2,2-difluoro-1,3-benzodioxole-4-carboxamide (CID 138670821) is N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2,2-difluoro-1,3-benzodioxole-4-carboxamide.

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

The canonical SMILES for N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2,2-difluoro-1,3-benzodioxole-4-carboxamide is CC(F)(F)COc1nc2c(s1)CCN(CCC1CCC(NC(=O)c3cccc4c3OC(F)(F)O4)CC1)C2.

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

The InChIKey is UUDIUUVTJYLLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F4N3O4S/c1-24(26,27)14-34-23-31-18-13-32(12-10-20(18)37-23)11-9-15-5-7-16(8-6-15)30-22(33)17-3-2-4-19-21(17)36-25(28,29)35-19/h2-4,15-16H,5-14H2,1H3,(H,30,33).

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

N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2,2-difluoro-1,3-benzodioxole-4-carboxamide has a molecular weight of 543.58 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2,2-difluoro-1,3-benzodioxole-4-carboxamide is sourced from PubChem (CID 138670821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).