3-[2-oxo-8-[2-(1,3-thiazol-2-yl)ethynyl]-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile

C21H12N4OS — CID 22224975

IUPAC3-[2-oxo-8-[2-(1,3-thiazol-2-yl)ethynyl]-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile
SMILESN#Cc1cccc(C2=Nc3ccc(C#Cc4nccs4)cc3NC(=O)C2)c1
InChIInChI=1S/C21H12N4OS/c22-13-15-2-1-3-16(10-15)18-12-20(26)25-19-11-14(4-6-17(19)24-18)5-7-21-23-8-9-27-21/h1-4,6,8-11H,12H2,(H,25,26)
InChIKeyHAJUWJPQPMIYAX-UHFFFAOYSA-N
MW368.42 g/mol
LogP3.88
Rot. Bonds1

About 3-[2-oxo-8-[2-(1,3-thiazol-2-yl)ethynyl]-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile

3-[2-oxo-8-[2-(1,3-thiazol-2-yl)ethynyl]-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile (PubChem CID 22224975) has the molecular formula C21H12N4OS and a molecular weight of 368.42 g/mol. Its IUPAC name is 3-[2-oxo-8-[2-(1,3-thiazol-2-yl)ethynyl]-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-oxo-8-[2-(1,3-thiazol-2-yl)ethynyl]-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile
PubChem CID22224975
Molecular FormulaC21H12N4OS
Molecular Weight368.42 g/mol
Exact Mass368.07
IUPAC Name3-[2-oxo-8-[2-(1,3-thiazol-2-yl)ethynyl]-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile
SMILESN#Cc1cccc(C2=Nc3ccc(C#Cc4nccs4)cc3NC(=O)C2)c1
InChIInChI=1S/C21H12N4OS/c22-13-15-2-1-3-16(10-15)18-12-20(26)25-19-11-14(4-6-17(19)24-18)5-7-21-23-8-9-27-21/h1-4,6,8-11H,12H2,(H,25,26)
InChIKeyHAJUWJPQPMIYAX-UHFFFAOYSA-N
XLogP3.88
TPSA78.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-8-[2-(1,3-thiazol-2-yl)ethynyl]-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile?
The IUPAC name of 3-[2-oxo-8-[2-(1,3-thiazol-2-yl)ethynyl]-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile (CID 22224975) is 3-[2-oxo-8-[2-(1,3-thiazol-2-yl)ethynyl]-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile.
What is the SMILES notation for 3-[2-oxo-8-[2-(1,3-thiazol-2-yl)ethynyl]-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile?
The canonical SMILES for 3-[2-oxo-8-[2-(1,3-thiazol-2-yl)ethynyl]-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile is N#Cc1cccc(C2=Nc3ccc(C#Cc4nccs4)cc3NC(=O)C2)c1.
What is the InChIKey of 3-[2-oxo-8-[2-(1,3-thiazol-2-yl)ethynyl]-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile?
The InChIKey is HAJUWJPQPMIYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12N4OS/c22-13-15-2-1-3-16(10-15)18-12-20(26)25-19-11-14(4-6-17(19)24-18)5-7-21-23-8-9-27-21/h1-4,6,8-11H,12H2,(H,25,26).
What are the key properties of 3-[2-oxo-8-[2-(1,3-thiazol-2-yl)ethynyl]-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile?
3-[2-oxo-8-[2-(1,3-thiazol-2-yl)ethynyl]-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile has a molecular weight of 368.42 g/mol, XLogP of 3.88, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-8-[2-(1,3-thiazol-2-yl)ethynyl]-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile is sourced from PubChem (CID 22224975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).