(2R)-2-[3-oxo-5-(2-pyridin-3-ylethynyl)-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide

C26H18N4O2S — CID 175748502

IUPAC(2R)-2-[3-oxo-5-(2-pyridin-3-ylethynyl)-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C(Nc1nccs1)[C@@H](c1ccccc1)N1Cc2ccc(C#Cc3cccnc3)cc2C1=O
InChIInChI=1S/C26H18N4O2S/c31-24(29-26-28-13-14-33-26)23(20-6-2-1-3-7-20)30-17-21-11-10-18(15-22(21)25(30)32)8-9-19-5-4-12-27-16-19/h1-7,10-16,23H,17H2,(H,28,29,31)/t23-/m1/s1
InChIKeyLPZSJLYUOTVOLW-HSZRJFAPSA-N
MW450.52 g/mol
LogP4.27
Rot. Bonds4

About (2R)-2-[3-oxo-5-(2-pyridin-3-ylethynyl)-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide

(2R)-2-[3-oxo-5-(2-pyridin-3-ylethynyl)-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 175748502) has the molecular formula C26H18N4O2S and a molecular weight of 450.52 g/mol. Its IUPAC name is (2R)-2-[3-oxo-5-(2-pyridin-3-ylethynyl)-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name(2R)-2-[3-oxo-5-(2-pyridin-3-ylethynyl)-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
PubChem CID175748502
Molecular FormulaC26H18N4O2S
Molecular Weight450.52 g/mol
Exact Mass450.12
IUPAC Name(2R)-2-[3-oxo-5-(2-pyridin-3-ylethynyl)-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C(Nc1nccs1)[C@@H](c1ccccc1)N1Cc2ccc(C#Cc3cccnc3)cc2C1=O
InChIInChI=1S/C26H18N4O2S/c31-24(29-26-28-13-14-33-26)23(20-6-2-1-3-7-20)30-17-21-11-10-18(15-22(21)25(30)32)8-9-19-5-4-12-27-16-19/h1-7,10-16,23H,17H2,(H,28,29,31)/t23-/m1/s1
InChIKeyLPZSJLYUOTVOLW-HSZRJFAPSA-N
XLogP4.27
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 137353183
2-[3-oxo-5-[2-[6-(2-oxopropyl)-3-pyridinyl]ethynyl]-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 158318874
(2R)-2-(3-oxo-1H-isoindol-2-yl)-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 51607467
4-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]benzoic acid
CID 135351539
2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(3-methoxy-2-pyridinyl)-N-(1,3-thiazol-2-yl)acetamide
CID 137352902
tert-butyl 4-[[4-[2-[3-oxo-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1H-isoindol-5-yl]ethynyl]phenyl]methyl]piperazine-1-carboxylate
CID 137353366
[2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-pyridinyl] 2,2,2-trifluoroacetate
CID 137353257
(2R)-2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(2,5-difluorophenyl)-N-(1,3-thiazol-2-yl)acetamide
CID 175748518
methyl 5-[2-[3-oxo-2-[2-oxo-1-phenyl-2-(pyridin-2-ylamino)ethyl]-1H-isoindol-5-yl]ethynyl]pyridine-2-carboxylate
CID 139376094
(2S)-2-[5-[2-(2-aminopyrimidin-5-yl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide
CID 146468876
2-[5-[4-(morpholine-4-carbonyl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 135351561
(2R)-2-[5-[4-[hydroxy(morpholin-4-yl)methyl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 139417013

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-oxo-5-(2-pyridin-3-ylethynyl)-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of (2R)-2-[3-oxo-5-(2-pyridin-3-ylethynyl)-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide (CID 175748502) is (2R)-2-[3-oxo-5-(2-pyridin-3-ylethynyl)-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for (2R)-2-[3-oxo-5-(2-pyridin-3-ylethynyl)-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for (2R)-2-[3-oxo-5-(2-pyridin-3-ylethynyl)-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide is O=C(Nc1nccs1)[C@@H](c1ccccc1)N1Cc2ccc(C#Cc3cccnc3)cc2C1=O.
What is the InChIKey of (2R)-2-[3-oxo-5-(2-pyridin-3-ylethynyl)-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is LPZSJLYUOTVOLW-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H18N4O2S/c31-24(29-26-28-13-14-33-26)23(20-6-2-1-3-7-20)30-17-21-11-10-18(15-22(21)25(30)32)8-9-19-5-4-12-27-16-19/h1-7,10-16,23H,17H2,(H,28,29,31)/t23-/m1/s1.
What are the key properties of (2R)-2-[3-oxo-5-(2-pyridin-3-ylethynyl)-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?
(2R)-2-[3-oxo-5-(2-pyridin-3-ylethynyl)-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 450.52 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-oxo-5-(2-pyridin-3-ylethynyl)-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 175748502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).