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

C23H24Cl2N6O4S — CID 88573480

About N-[4-(3,5-dichloro-4-pentoxyphenyl)-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-pentoxyphenyl)-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide (PubChem CID 88573480) has the molecular formula C23H24Cl2N6O4S and a molecular weight of 551.46 g/mol. Its IUPAC name is N-[4-(3,5-dichloro-4-pentoxyphenyl)-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-pentoxyphenyl)-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide
• PubChem CID: 88573480
• Molecular Formula: C23H24Cl2N6O4S
• Molecular Weight: 551.46 g/mol
• Exact Mass: 550.10
• IUPAC Name: N-[4-(3,5-dichloro-4-pentoxyphenyl)-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide
• SMILES: CCCCCOc1c(Cl)cc(-c2csc(NC(=O)Cn3ncc4c3c(=O)n(C)c(=O)n4C)n2)cc1Cl
• InChI: InChI=1S/C23H24Cl2N6O4S/c1-4-5-6-7-35-20-14(24)8-13(9-15(20)25)16-12-36-22(27-16)28-18(32)11-31-19-17(10-26-31)29(2)23(34)30(3)21(19)33/h8-10,12H,4-7,11H2,1-3H3,(H,27,28,32)
• InChIKey: BIHRBHUEZQMWKF-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 113.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.46
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,5-dichloro-4-pentoxyphenyl)-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-pentoxyphenyl)-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide (CID 88573480) is N-[4-(3,5-dichloro-4-pentoxyphenyl)-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-pentoxyphenyl)-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-pentoxyphenyl)-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide is CCCCCOc1c(Cl)cc(-c2csc(NC(=O)Cn3ncc4c3c(=O)n(C)c(=O)n4C)n2)cc1Cl.

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

The InChIKey is BIHRBHUEZQMWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N6O4S/c1-4-5-6-7-35-20-14(24)8-13(9-15(20)25)16-12-36-22(27-16)28-18(32)11-31-19-17(10-26-31)29(2)23(34)30(3)21(19)33/h8-10,12H,4-7,11H2,1-3H3,(H,27,28,32).

What are the key properties of N-[4-(3,5-dichloro-4-pentoxyphenyl)-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-pentoxyphenyl)-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 4.07, 9 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-pentoxyphenyl)-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide is sourced from PubChem (CID 88573480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).