2-(5-fluoro-2-methoxyphenyl)-2-[3-oxo-5-[2-[4-(piperazin-1-ylmethyl)phenyl]ethynyl]-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide

C33H30FN5O3S — CID 137352414

About 2-(5-fluoro-2-methoxyphenyl)-2-[3-oxo-5-[2-[4-(piperazin-1-ylmethyl)phenyl]ethynyl]-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide

2-(5-fluoro-2-methoxyphenyl)-2-[3-oxo-5-[2-[4-(piperazin-1-ylmethyl)phenyl]ethynyl]-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 137352414) has the molecular formula C33H30FN5O3S and a molecular weight of 595.70 g/mol. Its IUPAC name is 2-(5-fluoro-2-methoxyphenyl)-2-[3-oxo-5-[2-[4-(piperazin-1-ylmethyl)phenyl]ethynyl]-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-(5-fluoro-2-methoxyphenyl)-2-[3-oxo-5-[2-[4-(piperazin-1-ylmethyl)phenyl]ethynyl]-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 137352414
• Molecular Formula: C33H30FN5O3S
• Molecular Weight: 595.70 g/mol
• Exact Mass: 595.21
• IUPAC Name: 2-(5-fluoro-2-methoxyphenyl)-2-[3-oxo-5-[2-[4-(piperazin-1-ylmethyl)phenyl]ethynyl]-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
• SMILES: COc1ccc(F)cc1C(C(=O)Nc1nccs1)N1Cc2ccc(C#Cc3ccc(CN4CCNCC4)cc3)cc2C1=O
• InChI: InChI=1S/C33H30FN5O3S/c1-42-29-11-10-26(34)19-28(29)30(31(40)37-33-36-14-17-43-33)39-21-25-9-8-23(18-27(25)32(39)41)5-2-22-3-6-24(7-4-22)20-38-15-12-35-13-16-38/h3-4,6-11,14,17-19,30,35H,12-13,15-16,20-21H2,1H3,(H,36,37,40)
• InChIKey: GCFRNZBWWMWSPK-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.70
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2-methoxyphenyl)-2-[3-oxo-5-[2-[4-(piperazin-1-ylmethyl)phenyl]ethynyl]-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?

The IUPAC name of 2-(5-fluoro-2-methoxyphenyl)-2-[3-oxo-5-[2-[4-(piperazin-1-ylmethyl)phenyl]ethynyl]-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide (CID 137352414) is 2-(5-fluoro-2-methoxyphenyl)-2-[3-oxo-5-[2-[4-(piperazin-1-ylmethyl)phenyl]ethynyl]-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide.

What is the SMILES notation for 2-(5-fluoro-2-methoxyphenyl)-2-[3-oxo-5-[2-[4-(piperazin-1-ylmethyl)phenyl]ethynyl]-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?

The canonical SMILES for 2-(5-fluoro-2-methoxyphenyl)-2-[3-oxo-5-[2-[4-(piperazin-1-ylmethyl)phenyl]ethynyl]-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide is COc1ccc(F)cc1C(C(=O)Nc1nccs1)N1Cc2ccc(C#Cc3ccc(CN4CCNCC4)cc3)cc2C1=O.

What is the InChIKey of 2-(5-fluoro-2-methoxyphenyl)-2-[3-oxo-5-[2-[4-(piperazin-1-ylmethyl)phenyl]ethynyl]-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?

The InChIKey is GCFRNZBWWMWSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN5O3S/c1-42-29-11-10-26(34)19-28(29)30(31(40)37-33-36-14-17-43-33)39-21-25-9-8-23(18-27(25)32(39)41)5-2-22-3-6-24(7-4-22)20-38-15-12-35-13-16-38/h3-4,6-11,14,17-19,30,35H,12-13,15-16,20-21H2,1H3,(H,36,37,40).

What are the key properties of 2-(5-fluoro-2-methoxyphenyl)-2-[3-oxo-5-[2-[4-(piperazin-1-ylmethyl)phenyl]ethynyl]-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?

2-(5-fluoro-2-methoxyphenyl)-2-[3-oxo-5-[2-[4-(piperazin-1-ylmethyl)phenyl]ethynyl]-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 595.70 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-fluoro-2-methoxyphenyl)-2-[3-oxo-5-[2-[4-(piperazin-1-ylmethyl)phenyl]ethynyl]-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 137352414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).