N-[4-[3,5-dichloro-4-(2,2-dimethylpropoxy)phenyl]-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide

C23H24Cl2N6O4S — CID 46909543

About N-[4-[3,5-dichloro-4-(2,2-dimethylpropoxy)phenyl]-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide

N-[4-[3,5-dichloro-4-(2,2-dimethylpropoxy)phenyl]-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide (PubChem CID 46909543) has the molecular formula C23H24Cl2N6O4S and a molecular weight of 551.46 g/mol. Its IUPAC name is N-[4-[3,5-dichloro-4-(2,2-dimethylpropoxy)phenyl]-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[4-[3,5-dichloro-4-(2,2-dimethylpropoxy)phenyl]-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide
• PubChem CID: 46909543
• Molecular Formula: C23H24Cl2N6O4S
• Molecular Weight: 551.46 g/mol
• Exact Mass: 550.10
• IUPAC Name: N-[4-[3,5-dichloro-4-(2,2-dimethylpropoxy)phenyl]-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide
• SMILES: Cn1c(=O)c2c(cnn2CC(=O)Nc2nc(-c3cc(Cl)c(OCC(C)(C)C)c(Cl)c3)cs2)n(C)c1=O
• InChI: InChI=1S/C23H24Cl2N6O4S/c1-23(2,3)11-35-19-13(24)6-12(7-14(19)25)15-10-36-21(27-15)28-17(32)9-31-18-16(8-26-31)29(4)22(34)30(5)20(18)33/h6-8,10H,9,11H2,1-5H3,(H,27,28,32)
• InChIKey: QKSNPPVPWNLCLK-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 113.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.46
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[4-[3,5-dichloro-4-(2,2-dimethylpropoxy)phenyl]-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide?

The IUPAC name of N-[4-[3,5-dichloro-4-(2,2-dimethylpropoxy)phenyl]-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide (CID 46909543) is N-[4-[3,5-dichloro-4-(2,2-dimethylpropoxy)phenyl]-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide.

What is the SMILES notation for N-[4-[3,5-dichloro-4-(2,2-dimethylpropoxy)phenyl]-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide?

The canonical SMILES for N-[4-[3,5-dichloro-4-(2,2-dimethylpropoxy)phenyl]-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide is Cn1c(=O)c2c(cnn2CC(=O)Nc2nc(-c3cc(Cl)c(OCC(C)(C)C)c(Cl)c3)cs2)n(C)c1=O.

What is the InChIKey of N-[4-[3,5-dichloro-4-(2,2-dimethylpropoxy)phenyl]-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide?

The InChIKey is QKSNPPVPWNLCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N6O4S/c1-23(2,3)11-35-19-13(24)6-12(7-14(19)25)15-10-36-21(27-15)28-17(32)9-31-18-16(8-26-31)29(4)22(34)30(5)20(18)33/h6-8,10H,9,11H2,1-5H3,(H,27,28,32).

What are the key properties of N-[4-[3,5-dichloro-4-(2,2-dimethylpropoxy)phenyl]-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide?

N-[4-[3,5-dichloro-4-(2,2-dimethylpropoxy)phenyl]-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide has a molecular weight of 551.46 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3,5-dichloro-4-(2,2-dimethylpropoxy)phenyl]-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide is sourced from PubChem (CID 46909543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).