2-[7-fluoro-3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;hydrochloride

C23H23ClFN5O2S — CID 175756556

IUPAC2-[7-fluoro-3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;hydrochloride
SMILESCl.O=C(CN1Cc2c(F)cc(-c3ccc(N4CCNCC4)cc3)cc2C1=O)Nc1nccs1
InChIInChI=1S/C23H22FN5O2S.ClH/c24-20-12-16(15-1-3-17(4-2-15)28-8-5-25-6-9-28)11-18-19(20)13-29(22(18)31)14-21(30)27-23-26-7-10-32-23;/h1-4,7,10-12,25H,5-6,8-9,13-14H2,(H,26,27,30);1H
InChIKeyCRIYLVUOVIACAD-UHFFFAOYSA-N
MW487.99 g/mol
LogP3.38
Rot. Bonds5

About 2-[7-fluoro-3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;hydrochloride

2-[7-fluoro-3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;hydrochloride (PubChem CID 175756556) has the molecular formula C23H23ClFN5O2S and a molecular weight of 487.99 g/mol. Its IUPAC name is 2-[7-fluoro-3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-[7-fluoro-3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;hydrochloride
PubChem CID175756556
Molecular FormulaC23H23ClFN5O2S
Molecular Weight487.99 g/mol
Exact Mass487.12
IUPAC Name2-[7-fluoro-3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;hydrochloride
SMILESCl.O=C(CN1Cc2c(F)cc(-c3ccc(N4CCNCC4)cc3)cc2C1=O)Nc1nccs1
InChIInChI=1S/C23H22FN5O2S.ClH/c24-20-12-16(15-1-3-17(4-2-15)28-8-5-25-6-9-28)11-18-19(20)13-29(22(18)31)14-21(30)27-23-26-7-10-32-23;/h1-4,7,10-12,25H,5-6,8-9,13-14H2,(H,26,27,30);1H
InChIKeyCRIYLVUOVIACAD-UHFFFAOYSA-N
XLogP3.38
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.99
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 172633229
2-(5-fluoro-2-hydroxyphenyl)-2-[3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;methane
CID 172872995
2-(5-iodo-3-oxo-1H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)acetamide
CID 174993297
2-[5-[4-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(3-fluorophenyl)-N-(1,3-thiazol-2-yl)acetamide
CID 177118074
2-[5-[4-[4-[2-[4-[6-[(2,6-dioxopiperidin-3-yl)amino]-3-pyridinyl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(1H-imidazol-2-yl)-N-(1,3-thiazol-2-yl)acetamide
CID 177118068
N-(1,3-thiazol-2-yl)piperazine-1-carboxamide
CID 127561429
2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[4-[2-[4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]phenyl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;molecular hydrogen
CID 156798507
2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 156505732
tert-butyl 4-[[4-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]phenyl]methyl]piperazine-1-carboxylate
CID 156505834
2-[7-fluoro-6-(4-piperazin-1-ylphenyl)indazol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 135151376
(2R)-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[4-[2-[4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]phenyl]cyclohexyl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 175797015
2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methyl-methylamino]piperidin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 172610857

Frequently Asked Questions

What is the IUPAC name of 2-[7-fluoro-3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;hydrochloride?
The IUPAC name of 2-[7-fluoro-3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;hydrochloride (CID 175756556) is 2-[7-fluoro-3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;hydrochloride.
What is the SMILES notation for 2-[7-fluoro-3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;hydrochloride?
The canonical SMILES for 2-[7-fluoro-3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;hydrochloride is Cl.O=C(CN1Cc2c(F)cc(-c3ccc(N4CCNCC4)cc3)cc2C1=O)Nc1nccs1.
What is the InChIKey of 2-[7-fluoro-3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;hydrochloride?
The InChIKey is CRIYLVUOVIACAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O2S.ClH/c24-20-12-16(15-1-3-17(4-2-15)28-8-5-25-6-9-28)11-18-19(20)13-29(22(18)31)14-21(30)27-23-26-7-10-32-23;/h1-4,7,10-12,25H,5-6,8-9,13-14H2,(H,26,27,30);1H.
What are the key properties of 2-[7-fluoro-3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;hydrochloride?
2-[7-fluoro-3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;hydrochloride has a molecular weight of 487.99 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-fluoro-3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;hydrochloride is sourced from PubChem (CID 175756556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).