2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide

C26H19N5O2S — CID 137353183

IUPAC2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
SMILESNc1ccc(C#Cc2ccc3c(c2)C(=O)N(C(C(=O)Nc2nccs2)c2ccccc2)C3)cn1
InChIInChI=1S/C26H19N5O2S/c27-22-11-9-18(15-29-22)7-6-17-8-10-20-16-31(25(33)21(20)14-17)23(19-4-2-1-3-5-19)24(32)30-26-28-12-13-34-26/h1-5,8-15,23H,16H2,(H2,27,29)(H,28,30,32)
InChIKeyFCFLHDKAUYOIDL-UHFFFAOYSA-N
MW465.54 g/mol
LogP3.86
Rot. Bonds4

About 2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide

2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 137353183) has the molecular formula C26H19N5O2S and a molecular weight of 465.54 g/mol. Its IUPAC name is 2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
PubChem CID137353183
Molecular FormulaC26H19N5O2S
Molecular Weight465.54 g/mol
Exact Mass465.13
IUPAC Name2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
SMILESNc1ccc(C#Cc2ccc3c(c2)C(=O)N(C(C(=O)Nc2nccs2)c2ccccc2)C3)cn1
InChIInChI=1S/C26H19N5O2S/c27-22-11-9-18(15-29-22)7-6-17-8-10-20-16-31(25(33)21(20)14-17)23(19-4-2-1-3-5-19)24(32)30-26-28-12-13-34-26/h1-5,8-15,23H,16H2,(H2,27,29)(H,28,30,32)
InChIKeyFCFLHDKAUYOIDL-UHFFFAOYSA-N
XLogP3.86
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[3-oxo-5-(2-pyridin-3-ylethynyl)-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 175748502
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
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
(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
[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-(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
(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
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-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)-2-[1-(2-trimethylsilylethoxymethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]acetamide
CID 150356202
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
2-[5-[4-(morpholine-4-carbonyl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 135351561

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 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) is 2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide is Nc1ccc(C#Cc2ccc3c(c2)C(=O)N(C(C(=O)Nc2nccs2)c2ccccc2)C3)cn1.
What is the InChIKey of 2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is FCFLHDKAUYOIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N5O2S/c27-22-11-9-18(15-29-22)7-6-17-8-10-20-16-31(25(33)21(20)14-17)23(19-4-2-1-3-5-19)24(32)30-26-28-12-13-34-26/h1-5,8-15,23H,16H2,(H2,27,29)(H,28,30,32).
What are the key properties of 2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?
2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 465.54 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(6-amino-3-pyridinyl)ethynyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 137353183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).