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

C23H25ClN6O4S — CID 88573446

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

N-[4-(3-chloro-4-pentoxyphenyl)-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide (PubChem CID 88573446) has the molecular formula C23H25ClN6O4S and a molecular weight of 517.01 g/mol. Its IUPAC name is N-[4-(3-chloro-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-chloro-4-pentoxyphenyl)-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide
• PubChem CID: 88573446
• Molecular Formula: C23H25ClN6O4S
• Molecular Weight: 517.01 g/mol
• Exact Mass: 516.13
• IUPAC Name: N-[4-(3-chloro-4-pentoxyphenyl)-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide
• SMILES: CCCCCOc1ccc(-c2csc(NC(=O)Cn3ncc4c3c(=O)n(C)c(=O)n4C)n2)cc1Cl
• InChI: InChI=1S/C23H25ClN6O4S/c1-4-5-6-9-34-18-8-7-14(10-15(18)24)16-13-35-22(26-16)27-19(31)12-30-20-17(11-25-30)28(2)23(33)29(3)21(20)32/h7-8,10-11,13H,4-6,9,12H2,1-3H3,(H,26,27,31)
• InChIKey: VFURNFHXGPZXOP-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 113.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.01
LogP ≤ 5	3.42
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-chloro-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-chloro-4-pentoxyphenyl)-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide (CID 88573446) is N-[4-(3-chloro-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-chloro-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-chloro-4-pentoxyphenyl)-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide is CCCCCOc1ccc(-c2csc(NC(=O)Cn3ncc4c3c(=O)n(C)c(=O)n4C)n2)cc1Cl.

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

The InChIKey is VFURNFHXGPZXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6O4S/c1-4-5-6-9-34-18-8-7-14(10-15(18)24)16-13-35-22(26-16)27-19(31)12-30-20-17(11-25-30)28(2)23(33)29(3)21(20)32/h7-8,10-11,13H,4-6,9,12H2,1-3H3,(H,26,27,31).

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

N-[4-(3-chloro-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 517.01 g/mol, XLogP of 3.42, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-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 88573446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).