N-(3,4-difluorophenyl)-2-[2-(4-methylpiperidin-1-yl)-5,7-dioxo-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetamide

C22H25F2N5O3S — CID 46391119

About N-(3,4-difluorophenyl)-2-[2-(4-methylpiperidin-1-yl)-5,7-dioxo-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetamide

N-(3,4-difluorophenyl)-2-[2-(4-methylpiperidin-1-yl)-5,7-dioxo-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetamide (PubChem CID 46391119) has the molecular formula C22H25F2N5O3S and a molecular weight of 477.54 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-2-[2-(4-methylpiperidin-1-yl)-5,7-dioxo-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-(3,4-difluorophenyl)-2-[2-(4-methylpiperidin-1-yl)-5,7-dioxo-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetamide
• PubChem CID: 46391119
• Molecular Formula: C22H25F2N5O3S
• Molecular Weight: 477.54 g/mol
• Exact Mass: 477.16
• IUPAC Name: N-(3,4-difluorophenyl)-2-[2-(4-methylpiperidin-1-yl)-5,7-dioxo-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetamide
• SMILES: CC1CCN(c2nc3c(s2)c(=O)n(C(C)C)c(=O)n3CC(=O)Nc2ccc(F)c(F)c2)CC1
• InChI: InChI=1S/C22H25F2N5O3S/c1-12(2)29-20(31)18-19(26-21(33-18)27-8-6-13(3)7-9-27)28(22(29)32)11-17(30)25-14-4-5-15(23)16(24)10-14/h4-5,10,12-13H,6-9,11H2,1-3H3,(H,25,30)
• InChIKey: IXEHAUJGFZSVQA-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 89.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.54
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-2-[2-(4-methylpiperidin-1-yl)-5,7-dioxo-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetamide?

The IUPAC name of N-(3,4-difluorophenyl)-2-[2-(4-methylpiperidin-1-yl)-5,7-dioxo-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetamide (CID 46391119) is N-(3,4-difluorophenyl)-2-[2-(4-methylpiperidin-1-yl)-5,7-dioxo-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetamide.

What is the SMILES notation for N-(3,4-difluorophenyl)-2-[2-(4-methylpiperidin-1-yl)-5,7-dioxo-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetamide?

The canonical SMILES for N-(3,4-difluorophenyl)-2-[2-(4-methylpiperidin-1-yl)-5,7-dioxo-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetamide is CC1CCN(c2nc3c(s2)c(=O)n(C(C)C)c(=O)n3CC(=O)Nc2ccc(F)c(F)c2)CC1.

What is the InChIKey of N-(3,4-difluorophenyl)-2-[2-(4-methylpiperidin-1-yl)-5,7-dioxo-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetamide?

The InChIKey is IXEHAUJGFZSVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N5O3S/c1-12(2)29-20(31)18-19(26-21(33-18)27-8-6-13(3)7-9-27)28(22(29)32)11-17(30)25-14-4-5-15(23)16(24)10-14/h4-5,10,12-13H,6-9,11H2,1-3H3,(H,25,30).

What are the key properties of N-(3,4-difluorophenyl)-2-[2-(4-methylpiperidin-1-yl)-5,7-dioxo-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetamide?

N-(3,4-difluorophenyl)-2-[2-(4-methylpiperidin-1-yl)-5,7-dioxo-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetamide has a molecular weight of 477.54 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-difluorophenyl)-2-[2-(4-methylpiperidin-1-yl)-5,7-dioxo-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 46391119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).