N-[4-[4-(2,2-dimethylpropoxy)-3,5-difluorophenyl]-1,3-thiazol-2-yl]-2-(1,3,7-trimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-5-yl)acetamide

C25H27F2N5O4S — CID 46945433

About N-[4-[4-(2,2-dimethylpropoxy)-3,5-difluorophenyl]-1,3-thiazol-2-yl]-2-(1,3,7-trimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-5-yl)acetamide

N-[4-[4-(2,2-dimethylpropoxy)-3,5-difluorophenyl]-1,3-thiazol-2-yl]-2-(1,3,7-trimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-5-yl)acetamide (PubChem CID 46945433) has the molecular formula C25H27F2N5O4S and a molecular weight of 531.59 g/mol. Its IUPAC name is N-[4-[4-(2,2-dimethylpropoxy)-3,5-difluorophenyl]-1,3-thiazol-2-yl]-2-(1,3,7-trimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-5-yl)acetamide.

Molecular Properties

• Compound Name: N-[4-[4-(2,2-dimethylpropoxy)-3,5-difluorophenyl]-1,3-thiazol-2-yl]-2-(1,3,7-trimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-5-yl)acetamide
• PubChem CID: 46945433
• Molecular Formula: C25H27F2N5O4S
• Molecular Weight: 531.59 g/mol
• Exact Mass: 531.18
• IUPAC Name: N-[4-[4-(2,2-dimethylpropoxy)-3,5-difluorophenyl]-1,3-thiazol-2-yl]-2-(1,3,7-trimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-5-yl)acetamide
• SMILES: Cn1c(=O)c2c(CC(=O)Nc3nc(-c4cc(F)c(OCC(C)(C)C)c(F)c4)cs3)cn(C)c2n(C)c1=O
• InChI: InChI=1S/C25H27F2N5O4S/c1-25(2,3)12-36-20-15(26)7-13(8-16(20)27)17-11-37-23(28-17)29-18(33)9-14-10-30(4)21-19(14)22(34)32(6)24(35)31(21)5/h7-8,10-11H,9,12H2,1-6H3,(H,28,29,33)
• InChIKey: MOBOEILXZWMKQG-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 100.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.59
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2,2-dimethylpropoxy)-3,5-difluorophenyl]-1,3-thiazol-2-yl]-2-(1,3,7-trimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-5-yl)acetamide?

The IUPAC name of N-[4-[4-(2,2-dimethylpropoxy)-3,5-difluorophenyl]-1,3-thiazol-2-yl]-2-(1,3,7-trimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-5-yl)acetamide (CID 46945433) is N-[4-[4-(2,2-dimethylpropoxy)-3,5-difluorophenyl]-1,3-thiazol-2-yl]-2-(1,3,7-trimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-5-yl)acetamide.

What is the SMILES notation for N-[4-[4-(2,2-dimethylpropoxy)-3,5-difluorophenyl]-1,3-thiazol-2-yl]-2-(1,3,7-trimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-5-yl)acetamide?

The canonical SMILES for N-[4-[4-(2,2-dimethylpropoxy)-3,5-difluorophenyl]-1,3-thiazol-2-yl]-2-(1,3,7-trimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-5-yl)acetamide is Cn1c(=O)c2c(CC(=O)Nc3nc(-c4cc(F)c(OCC(C)(C)C)c(F)c4)cs3)cn(C)c2n(C)c1=O.

What is the InChIKey of N-[4-[4-(2,2-dimethylpropoxy)-3,5-difluorophenyl]-1,3-thiazol-2-yl]-2-(1,3,7-trimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-5-yl)acetamide?

The InChIKey is MOBOEILXZWMKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5O4S/c1-25(2,3)12-36-20-15(26)7-13(8-16(20)27)17-11-37-23(28-17)29-18(33)9-14-10-30(4)21-19(14)22(34)32(6)24(35)31(21)5/h7-8,10-11H,9,12H2,1-6H3,(H,28,29,33).

What are the key properties of N-[4-[4-(2,2-dimethylpropoxy)-3,5-difluorophenyl]-1,3-thiazol-2-yl]-2-(1,3,7-trimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-5-yl)acetamide?

N-[4-[4-(2,2-dimethylpropoxy)-3,5-difluorophenyl]-1,3-thiazol-2-yl]-2-(1,3,7-trimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-5-yl)acetamide has a molecular weight of 531.59 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(2,2-dimethylpropoxy)-3,5-difluorophenyl]-1,3-thiazol-2-yl]-2-(1,3,7-trimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-5-yl)acetamide is sourced from PubChem (CID 46945433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).