4-[3-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile

C25H16N4O2S — CID 53030983

IUPAC4-[3-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(-c3ccc4c(c3)Sc3ccccc3C(=O)N4C3CC3)no2)cc1
InChIInChI=1S/C25H16N4O2S/c26-14-15-5-7-16(8-6-15)24-27-23(28-31-24)17-9-12-20-22(13-17)32-21-4-2-1-3-19(21)25(30)29(20)18-10-11-18/h1-9,12-13,18H,10-11H2
InChIKeyLWYMPALLEMYFKX-UHFFFAOYSA-N
MW436.50 g/mol
LogP5.55
Rot. Bonds3

About 4-[3-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile

4-[3-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile (PubChem CID 53030983) has the molecular formula C25H16N4O2S and a molecular weight of 436.50 g/mol. Its IUPAC name is 4-[3-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
PubChem CID53030983
Molecular FormulaC25H16N4O2S
Molecular Weight436.50 g/mol
Exact Mass436.10
IUPAC Name4-[3-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(-c3ccc4c(c3)Sc3ccccc3C(=O)N4C3CC3)no2)cc1
InChIInChI=1S/C25H16N4O2S/c26-14-15-5-7-16(8-6-15)24-27-23(28-31-24)17-9-12-20-22(13-17)32-21-4-2-1-3-19(21)25(30)29(20)18-10-11-18/h1-9,12-13,18H,10-11H2
InChIKeyLWYMPALLEMYFKX-UHFFFAOYSA-N
XLogP5.55
TPSA83.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.50
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[3-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]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

CID 53034930
CID 53034930
CID 53034934
CID 53034934
CID 53034936
CID 53034936
CID 53034939
CID 53034939
CID 53034940
CID 53034940
CID 53034946
CID 53034946
CID 53034951
CID 53034951
CID 53034952
CID 53034952
CID 53095423
CID 53095423
CID 53095424
CID 53095424
CID 53095436
CID 53095436
CID 53095466
CID 53095466

Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The IUPAC name of 4-[3-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile (CID 53030983) is 4-[3-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile.
What is the SMILES notation for 4-[3-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The canonical SMILES for 4-[3-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile is N#Cc1ccc(-c2nc(-c3ccc4c(c3)Sc3ccccc3C(=O)N4C3CC3)no2)cc1.
What is the InChIKey of 4-[3-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The InChIKey is LWYMPALLEMYFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N4O2S/c26-14-15-5-7-16(8-6-15)24-27-23(28-31-24)17-9-12-20-22(13-17)32-21-4-2-1-3-19(21)25(30)29(20)18-10-11-18/h1-9,12-13,18H,10-11H2.
What are the key properties of 4-[3-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile?
4-[3-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile has a molecular weight of 436.50 g/mol, XLogP of 5.55, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile is sourced from PubChem (CID 53030983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).