1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-(1,3-dioxoisoindol-5-yl)piperidine-3-carboxamide

C27H25N7O5S — CID 66550339

About 1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-(1,3-dioxoisoindol-5-yl)piperidine-3-carboxamide

1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-(1,3-dioxoisoindol-5-yl)piperidine-3-carboxamide (PubChem CID 66550339) has the molecular formula C27H25N7O5S and a molecular weight of 559.61 g/mol. Its IUPAC name is 1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-(1,3-dioxoisoindol-5-yl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-(1,3-dioxoisoindol-5-yl)piperidine-3-carboxamide
• PubChem CID: 66550339
• Molecular Formula: C27H25N7O5S
• Molecular Weight: 559.61 g/mol
• Exact Mass: 559.16
• IUPAC Name: 1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-(1,3-dioxoisoindol-5-yl)piperidine-3-carboxamide
• SMILES: COc1ccc(Nc2nc(N3CCCC(C(=O)Nc4ccc5c(c4)C(=O)NC5=O)C3)nc3scnc23)cc1OC
• InChI: InChI=1S/C27H25N7O5S/c1-38-19-8-6-16(11-20(19)39-2)29-22-21-26(40-13-28-21)33-27(31-22)34-9-3-4-14(12-34)23(35)30-15-5-7-17-18(10-15)25(37)32-24(17)36/h5-8,10-11,13-14H,3-4,9,12H2,1-2H3,(H,30,35)(H,29,31,33)(H,32,36,37)
• InChIKey: ASZGIORWPLIQDY-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 147.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.61
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-(1,3-dioxoisoindol-5-yl)piperidine-3-carboxamide?

The IUPAC name of 1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-(1,3-dioxoisoindol-5-yl)piperidine-3-carboxamide (CID 66550339) is 1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-(1,3-dioxoisoindol-5-yl)piperidine-3-carboxamide.

What is the SMILES notation for 1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-(1,3-dioxoisoindol-5-yl)piperidine-3-carboxamide?

The canonical SMILES for 1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-(1,3-dioxoisoindol-5-yl)piperidine-3-carboxamide is COc1ccc(Nc2nc(N3CCCC(C(=O)Nc4ccc5c(c4)C(=O)NC5=O)C3)nc3scnc23)cc1OC.

What is the InChIKey of 1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-(1,3-dioxoisoindol-5-yl)piperidine-3-carboxamide?

The InChIKey is ASZGIORWPLIQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O5S/c1-38-19-8-6-16(11-20(19)39-2)29-22-21-26(40-13-28-21)33-27(31-22)34-9-3-4-14(12-34)23(35)30-15-5-7-17-18(10-15)25(37)32-24(17)36/h5-8,10-11,13-14H,3-4,9,12H2,1-2H3,(H,30,35)(H,29,31,33)(H,32,36,37).

What are the key properties of 1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-(1,3-dioxoisoindol-5-yl)piperidine-3-carboxamide?

1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-(1,3-dioxoisoindol-5-yl)piperidine-3-carboxamide has a molecular weight of 559.61 g/mol, XLogP of 3.59, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-(1,3-dioxoisoindol-5-yl)piperidine-3-carboxamide is sourced from PubChem (CID 66550339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).