2-[[4-[4-(quinazolin-4-ylamino)but-1-ynyl]-1,3-thiazol-2-yl]oxy]benzonitrile

C22H15N5OS — CID 67610155

IUPAC2-[[4-[4-(quinazolin-4-ylamino)but-1-ynyl]-1,3-thiazol-2-yl]oxy]benzonitrile
SMILESN#Cc1ccccc1Oc1nc(C#CCCNc2ncnc3ccccc23)cs1
InChIInChI=1S/C22H15N5OS/c23-13-16-7-1-4-11-20(16)28-22-27-17(14-29-22)8-5-6-12-24-21-18-9-2-3-10-19(18)25-15-26-21/h1-4,7,9-11,14-15H,6,12H2,(H,24,25,26)
InChIKeyORCATPKZRARION-UHFFFAOYSA-N
MW397.46 g/mol
LogP4.60
Rot. Bonds5

About 2-[[4-[4-(quinazolin-4-ylamino)but-1-ynyl]-1,3-thiazol-2-yl]oxy]benzonitrile

2-[[4-[4-(quinazolin-4-ylamino)but-1-ynyl]-1,3-thiazol-2-yl]oxy]benzonitrile (PubChem CID 67610155) has the molecular formula C22H15N5OS and a molecular weight of 397.46 g/mol. Its IUPAC name is 2-[[4-[4-(quinazolin-4-ylamino)but-1-ynyl]-1,3-thiazol-2-yl]oxy]benzonitrile.

Molecular Properties

Compound Name2-[[4-[4-(quinazolin-4-ylamino)but-1-ynyl]-1,3-thiazol-2-yl]oxy]benzonitrile
PubChem CID67610155
Molecular FormulaC22H15N5OS
Molecular Weight397.46 g/mol
Exact Mass397.10
IUPAC Name2-[[4-[4-(quinazolin-4-ylamino)but-1-ynyl]-1,3-thiazol-2-yl]oxy]benzonitrile
SMILESN#Cc1ccccc1Oc1nc(C#CCCNc2ncnc3ccccc23)cs1
InChIInChI=1S/C22H15N5OS/c23-13-16-7-1-4-11-20(16)28-22-27-17(14-29-22)8-5-6-12-24-21-18-9-2-3-10-19(18)25-15-26-21/h1-4,7,9-11,14-15H,6,12H2,(H,24,25,26)
InChIKeyORCATPKZRARION-UHFFFAOYSA-N
XLogP4.60
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[4-[4-(quinazolin-4-ylamino)but-1-ynyl]-1,3-thiazol-2-yl]oxy]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[2-(2-methoxyphenoxy)-1,3-thiazol-4-yl]but-3-ynyl]quinazolin-4-amine
CID 67890762
N-[4-(2-methoxyphenyl)but-3-ynyl]quinazolin-4-amine
CID 67890166
N-[4-(2-propan-2-yloxyphenyl)but-3-ynyl]quinazolin-4-amine
CID 67601884
2-[2-(quinazolin-4-ylamino)ethylamino]pyridine-3-carbonitrile
CID 53498953
N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine
CID 67604240
N-[4-(2,3-dichlorophenyl)but-3-ynyl]quinazolin-4-amine
CID 67890201
N-[2-[4-(quinazolin-4-ylamino)but-1-ynyl]phenyl]acetamide
CID 67890192
N-[4-(3,4-dichlorophenyl)but-3-ynyl]quinazolin-4-amine
CID 67890203
N-[4-(4-trimethylsilylphenyl)but-3-ynyl]quinazolin-4-amine
CID 67890163
N-[4-[4-(dimethylamino)phenyl]but-3-ynyl]quinazolin-4-amine
CID 67890191
N-[4-(cyclohexen-1-yl)but-3-ynyl]quinazolin-4-amine
CID 67604435
2-[(4-bromo-1,3-thiazol-2-yl)oxy]benzonitrile
CID 79399221

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(quinazolin-4-ylamino)but-1-ynyl]-1,3-thiazol-2-yl]oxy]benzonitrile?
The IUPAC name of 2-[[4-[4-(quinazolin-4-ylamino)but-1-ynyl]-1,3-thiazol-2-yl]oxy]benzonitrile (CID 67610155) is 2-[[4-[4-(quinazolin-4-ylamino)but-1-ynyl]-1,3-thiazol-2-yl]oxy]benzonitrile.
What is the SMILES notation for 2-[[4-[4-(quinazolin-4-ylamino)but-1-ynyl]-1,3-thiazol-2-yl]oxy]benzonitrile?
The canonical SMILES for 2-[[4-[4-(quinazolin-4-ylamino)but-1-ynyl]-1,3-thiazol-2-yl]oxy]benzonitrile is N#Cc1ccccc1Oc1nc(C#CCCNc2ncnc3ccccc23)cs1.
What is the InChIKey of 2-[[4-[4-(quinazolin-4-ylamino)but-1-ynyl]-1,3-thiazol-2-yl]oxy]benzonitrile?
The InChIKey is ORCATPKZRARION-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N5OS/c23-13-16-7-1-4-11-20(16)28-22-27-17(14-29-22)8-5-6-12-24-21-18-9-2-3-10-19(18)25-15-26-21/h1-4,7,9-11,14-15H,6,12H2,(H,24,25,26).
What are the key properties of 2-[[4-[4-(quinazolin-4-ylamino)but-1-ynyl]-1,3-thiazol-2-yl]oxy]benzonitrile?
2-[[4-[4-(quinazolin-4-ylamino)but-1-ynyl]-1,3-thiazol-2-yl]oxy]benzonitrile has a molecular weight of 397.46 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(quinazolin-4-ylamino)but-1-ynyl]-1,3-thiazol-2-yl]oxy]benzonitrile is sourced from PubChem (CID 67610155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).