2-(5-fluoro-2-hydroxyphenyl)-2-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide

C30H28FN5O3S — CID 138534364

IUPAC2-(5-fluoro-2-hydroxyphenyl)-2-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCN1CCN(c2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3cc(F)ccc3O)C4)cc2)CC1
InChIInChI=1S/C30H28FN5O3S/c1-34-11-13-35(14-12-34)23-7-4-19(5-8-23)20-2-3-21-18-36(29(39)24(21)16-20)27(25-17-22(31)6-9-26(25)37)28(38)33-30-32-10-15-40-30/h2-10,15-17,27,37H,11-14,18H2,1H3,(H,32,33,38)
InChIKeyVOGZWUOCZNASIL-UHFFFAOYSA-N
MW557.65 g/mol
LogP4.74
Rot. Bonds6

About 2-(5-fluoro-2-hydroxyphenyl)-2-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide

2-(5-fluoro-2-hydroxyphenyl)-2-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 138534364) has the molecular formula C30H28FN5O3S and a molecular weight of 557.65 g/mol. Its IUPAC name is 2-(5-fluoro-2-hydroxyphenyl)-2-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(5-fluoro-2-hydroxyphenyl)-2-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID138534364
Molecular FormulaC30H28FN5O3S
Molecular Weight557.65 g/mol
Exact Mass557.19
IUPAC Name2-(5-fluoro-2-hydroxyphenyl)-2-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCN1CCN(c2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3cc(F)ccc3O)C4)cc2)CC1
InChIInChI=1S/C30H28FN5O3S/c1-34-11-13-35(14-12-34)23-7-4-19(5-8-23)20-2-3-21-18-36(29(39)24(21)16-20)27(25-17-22(31)6-9-26(25)37)28(38)33-30-32-10-15-40-30/h2-10,15-17,27,37H,11-14,18H2,1H3,(H,32,33,38)
InChIKeyVOGZWUOCZNASIL-UHFFFAOYSA-N
XLogP4.74
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.65
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2-hydroxyphenyl)-2-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-(5-fluoro-2-hydroxyphenyl)-2-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide (CID 138534364) is 2-(5-fluoro-2-hydroxyphenyl)-2-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-(5-fluoro-2-hydroxyphenyl)-2-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-(5-fluoro-2-hydroxyphenyl)-2-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide is CN1CCN(c2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3cc(F)ccc3O)C4)cc2)CC1.
What is the InChIKey of 2-(5-fluoro-2-hydroxyphenyl)-2-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is VOGZWUOCZNASIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN5O3S/c1-34-11-13-35(14-12-34)23-7-4-19(5-8-23)20-2-3-21-18-36(29(39)24(21)16-20)27(25-17-22(31)6-9-26(25)37)28(38)33-30-32-10-15-40-30/h2-10,15-17,27,37H,11-14,18H2,1H3,(H,32,33,38).
What are the key properties of 2-(5-fluoro-2-hydroxyphenyl)-2-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?
2-(5-fluoro-2-hydroxyphenyl)-2-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 557.65 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2-hydroxyphenyl)-2-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 138534364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).