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

C31H30FN5O4S — CID 138534311

IUPAC2-[5-fluoro-2-(methoxymethoxy)phenyl]-2-[3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCOCOc1ccc(F)cc1C(C(=O)Nc1nccs1)N1Cc2ccc(-c3ccc(N4CCNCC4)cc3)cc2C1=O
InChIInChI=1S/C31H30FN5O4S/c1-40-19-41-27-9-6-23(32)17-26(27)28(29(38)35-31-34-12-15-42-31)37-18-22-3-2-21(16-25(22)30(37)39)20-4-7-24(8-5-20)36-13-10-33-11-14-36/h2-9,12,15-17,28,33H,10-11,13-14,18-19H2,1H3,(H,34,35,38)
InChIKeyLTBPRVDAUZUNIJ-UHFFFAOYSA-N
MW587.68 g/mol
LogP4.68
Rot. Bonds9

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

2-[5-fluoro-2-(methoxymethoxy)phenyl]-2-[3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 138534311) has the molecular formula C31H30FN5O4S and a molecular weight of 587.68 g/mol. Its IUPAC name is 2-[5-fluoro-2-(methoxymethoxy)phenyl]-2-[3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[5-fluoro-2-(methoxymethoxy)phenyl]-2-[3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID138534311
Molecular FormulaC31H30FN5O4S
Molecular Weight587.68 g/mol
Exact Mass587.20
IUPAC Name2-[5-fluoro-2-(methoxymethoxy)phenyl]-2-[3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCOCOc1ccc(F)cc1C(C(=O)Nc1nccs1)N1Cc2ccc(-c3ccc(N4CCNCC4)cc3)cc2C1=O
InChIInChI=1S/C31H30FN5O4S/c1-40-19-41-27-9-6-23(32)17-26(27)28(29(38)35-31-34-12-15-42-31)37-18-22-3-2-21(16-25(22)30(37)39)20-4-7-24(8-5-20)36-13-10-33-11-14-36/h2-9,12,15-17,28,33H,10-11,13-14,18-19H2,1H3,(H,34,35,38)
InChIKeyLTBPRVDAUZUNIJ-UHFFFAOYSA-N
XLogP4.68
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.68
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-(methoxymethoxy)phenyl]-2-[3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[5-fluoro-2-(methoxymethoxy)phenyl]-2-[3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide (CID 138534311) is 2-[5-fluoro-2-(methoxymethoxy)phenyl]-2-[3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[5-fluoro-2-(methoxymethoxy)phenyl]-2-[3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[5-fluoro-2-(methoxymethoxy)phenyl]-2-[3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide is COCOc1ccc(F)cc1C(C(=O)Nc1nccs1)N1Cc2ccc(-c3ccc(N4CCNCC4)cc3)cc2C1=O.
What is the InChIKey of 2-[5-fluoro-2-(methoxymethoxy)phenyl]-2-[3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is LTBPRVDAUZUNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN5O4S/c1-40-19-41-27-9-6-23(32)17-26(27)28(29(38)35-31-34-12-15-42-31)37-18-22-3-2-21(16-25(22)30(37)39)20-4-7-24(8-5-20)36-13-10-33-11-14-36/h2-9,12,15-17,28,33H,10-11,13-14,18-19H2,1H3,(H,34,35,38).
What are the key properties of 2-[5-fluoro-2-(methoxymethoxy)phenyl]-2-[3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?
2-[5-fluoro-2-(methoxymethoxy)phenyl]-2-[3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 587.68 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-(methoxymethoxy)phenyl]-2-[3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 138534311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).