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

C31H32FN5O4S — CID 166911202

IUPAC2-(5-fluoro-2-hydroxyphenyl)-2-[5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-3-oxo-4,5-dihydro-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C(Nc1nccs1)C(c1cc(F)ccc1O)N1CC2=C(CC(c3ccc(N4CCN(CCO)CC4)cc3)C=C2)C1=O
InChIInChI=1S/C31H32FN5O4S/c32-23-5-8-27(39)26(18-23)28(29(40)34-31-33-9-16-42-31)37-19-22-2-1-21(17-25(22)30(37)41)20-3-6-24(7-4-20)36-12-10-35(11-13-36)14-15-38/h1-9,16,18,21,28,38-39H,10-15,17,19H2,(H,33,34,40)
InChIKeyIBJBVAKMHJRABH-UHFFFAOYSA-N
MW589.69 g/mol
LogP3.66
Rot. Bonds8

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

2-(5-fluoro-2-hydroxyphenyl)-2-[5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-3-oxo-4,5-dihydro-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 166911202) has the molecular formula C31H32FN5O4S and a molecular weight of 589.69 g/mol. Its IUPAC name is 2-(5-fluoro-2-hydroxyphenyl)-2-[5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-3-oxo-4,5-dihydro-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(5-fluoro-2-hydroxyphenyl)-2-[5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-3-oxo-4,5-dihydro-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID166911202
Molecular FormulaC31H32FN5O4S
Molecular Weight589.69 g/mol
Exact Mass589.22
IUPAC Name2-(5-fluoro-2-hydroxyphenyl)-2-[5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-3-oxo-4,5-dihydro-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C(Nc1nccs1)C(c1cc(F)ccc1O)N1CC2=C(CC(c3ccc(N4CCN(CCO)CC4)cc3)C=C2)C1=O
InChIInChI=1S/C31H32FN5O4S/c32-23-5-8-27(39)26(18-23)28(29(40)34-31-33-9-16-42-31)37-19-22-2-1-21(17-25(22)30(37)41)20-3-6-24(7-4-20)36-12-10-35(11-13-36)14-15-38/h1-9,16,18,21,28,38-39H,10-15,17,19H2,(H,33,34,40)
InChIKeyIBJBVAKMHJRABH-UHFFFAOYSA-N
XLogP3.66
TPSA109.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.69
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', '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-(2-hydroxyethyl)piperazin-1-yl]phenyl]-3-oxo-4,5-dihydro-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-(5-fluoro-2-hydroxyphenyl)-2-[5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-3-oxo-4,5-dihydro-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide (CID 166911202) is 2-(5-fluoro-2-hydroxyphenyl)-2-[5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-3-oxo-4,5-dihydro-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-(2-hydroxyethyl)piperazin-1-yl]phenyl]-3-oxo-4,5-dihydro-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-(5-fluoro-2-hydroxyphenyl)-2-[5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-3-oxo-4,5-dihydro-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide is O=C(Nc1nccs1)C(c1cc(F)ccc1O)N1CC2=C(CC(c3ccc(N4CCN(CCO)CC4)cc3)C=C2)C1=O.
What is the InChIKey of 2-(5-fluoro-2-hydroxyphenyl)-2-[5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-3-oxo-4,5-dihydro-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is IBJBVAKMHJRABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN5O4S/c32-23-5-8-27(39)26(18-23)28(29(40)34-31-33-9-16-42-31)37-19-22-2-1-21(17-25(22)30(37)41)20-3-6-24(7-4-20)36-12-10-35(11-13-36)14-15-38/h1-9,16,18,21,28,38-39H,10-15,17,19H2,(H,33,34,40).
What are the key properties of 2-(5-fluoro-2-hydroxyphenyl)-2-[5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-3-oxo-4,5-dihydro-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?
2-(5-fluoro-2-hydroxyphenyl)-2-[5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-3-oxo-4,5-dihydro-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 589.69 g/mol, XLogP of 3.66, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2-hydroxyphenyl)-2-[5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-3-oxo-4,5-dihydro-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 166911202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).