5-methyl-2-(5-phenyl-1,2,4-oxadiazol-3-yl)benzo[b][1,4]benzothiazepin-6-one

C22H15N3O2S — CID 53034937

IUPAC5-methyl-2-(5-phenyl-1,2,4-oxadiazol-3-yl)benzo[b][1,4]benzothiazepin-6-one
SMILESCN1C(=O)c2ccccc2Sc2cc(-c3noc(-c4ccccc4)n3)ccc21
InChIInChI=1S/C22H15N3O2S/c1-25-17-12-11-15(20-23-21(27-24-20)14-7-3-2-4-8-14)13-19(17)28-18-10-6-5-9-16(18)22(25)26/h2-13H,1H3
InChIKeyKAGLXLGHVKXFRF-UHFFFAOYSA-N
MW385.45 g/mol
LogP5.14
Rot. Bonds2

About 5-methyl-2-(5-phenyl-1,2,4-oxadiazol-3-yl)benzo[b][1,4]benzothiazepin-6-one

5-methyl-2-(5-phenyl-1,2,4-oxadiazol-3-yl)benzo[b][1,4]benzothiazepin-6-one (PubChem CID 53034937) has the molecular formula C22H15N3O2S and a molecular weight of 385.45 g/mol. Its IUPAC name is 5-methyl-2-(5-phenyl-1,2,4-oxadiazol-3-yl)benzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name5-methyl-2-(5-phenyl-1,2,4-oxadiazol-3-yl)benzo[b][1,4]benzothiazepin-6-one
PubChem CID53034937
Molecular FormulaC22H15N3O2S
Molecular Weight385.45 g/mol
Exact Mass385.09
IUPAC Name5-methyl-2-(5-phenyl-1,2,4-oxadiazol-3-yl)benzo[b][1,4]benzothiazepin-6-one
SMILESCN1C(=O)c2ccccc2Sc2cc(-c3noc(-c4ccccc4)n3)ccc21
InChIInChI=1S/C22H15N3O2S/c1-25-17-12-11-15(20-23-21(27-24-20)14-7-3-2-4-8-14)13-19(17)28-18-10-6-5-9-16(18)22(25)26/h2-13H,1H3
InChIKeyKAGLXLGHVKXFRF-UHFFFAOYSA-N
XLogP5.14
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.45
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]-5-methylbenzo[b][1,4]benzothiazepin-6-one
CID 53095415
2-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one
CID 53095501
2-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]-5-ethylbenzo[b][1,4]benzothiazepin-6-one
CID 53095444
2-[5-(5-bromofuran-2-yl)-1,2,4-oxadiazol-3-yl]-5-ethylbenzo[b][1,4]benzothiazepin-6-one
CID 53030977
2-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one
CID 53095529
2-[5-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one
CID 53095490
5-cyclopentyl-2-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one
CID 53095589
4-[3-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 53030983
2-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-5-cyclopropylbenzo[b][1,4]benzothiazepin-6-one
CID 53095577
5-cyclopropyl-2-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one
CID 53095575
2-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-5-cyclopentylbenzo[b][1,4]benzothiazepin-6-one
CID 53095632
5-cyclopentyl-2-[5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one
CID 53095598

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(5-phenyl-1,2,4-oxadiazol-3-yl)benzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of 5-methyl-2-(5-phenyl-1,2,4-oxadiazol-3-yl)benzo[b][1,4]benzothiazepin-6-one (CID 53034937) is 5-methyl-2-(5-phenyl-1,2,4-oxadiazol-3-yl)benzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for 5-methyl-2-(5-phenyl-1,2,4-oxadiazol-3-yl)benzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for 5-methyl-2-(5-phenyl-1,2,4-oxadiazol-3-yl)benzo[b][1,4]benzothiazepin-6-one is CN1C(=O)c2ccccc2Sc2cc(-c3noc(-c4ccccc4)n3)ccc21.
What is the InChIKey of 5-methyl-2-(5-phenyl-1,2,4-oxadiazol-3-yl)benzo[b][1,4]benzothiazepin-6-one?
The InChIKey is KAGLXLGHVKXFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O2S/c1-25-17-12-11-15(20-23-21(27-24-20)14-7-3-2-4-8-14)13-19(17)28-18-10-6-5-9-16(18)22(25)26/h2-13H,1H3.
What are the key properties of 5-methyl-2-(5-phenyl-1,2,4-oxadiazol-3-yl)benzo[b][1,4]benzothiazepin-6-one?
5-methyl-2-(5-phenyl-1,2,4-oxadiazol-3-yl)benzo[b][1,4]benzothiazepin-6-one has a molecular weight of 385.45 g/mol, XLogP of 5.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(5-phenyl-1,2,4-oxadiazol-3-yl)benzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 53034937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).