2-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one

C25H21N3O2S — CID 53095501

IUPAC2-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one
SMILESCCCN1C(=O)c2ccccc2Sc2cc(-c3noc(-c4cccc(C)c4)n3)ccc21
InChIInChI=1S/C25H21N3O2S/c1-3-13-28-20-12-11-17(15-22(20)31-21-10-5-4-9-19(21)25(28)29)23-26-24(30-27-23)18-8-6-7-16(2)14-18/h4-12,14-15H,3,13H2,1-2H3
InChIKeyMHLBZPCJBDFLBW-UHFFFAOYSA-N
MW427.53 g/mol
LogP6.23
Rot. Bonds4

About 2-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one

2-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one (PubChem CID 53095501) has the molecular formula C25H21N3O2S and a molecular weight of 427.53 g/mol. Its IUPAC name is 2-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name2-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one
PubChem CID53095501
Molecular FormulaC25H21N3O2S
Molecular Weight427.53 g/mol
Exact Mass427.14
IUPAC Name2-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one
SMILESCCCN1C(=O)c2ccccc2Sc2cc(-c3noc(-c4cccc(C)c4)n3)ccc21
InChIInChI=1S/C25H21N3O2S/c1-3-13-28-20-12-11-17(15-22(20)31-21-10-5-4-9-19(21)25(28)29)23-26-24(30-27-23)18-8-6-7-16(2)14-18/h4-12,14-15H,3,13H2,1-2H3
InChIKeyMHLBZPCJBDFLBW-UHFFFAOYSA-N
XLogP6.23
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.53
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
2-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]-5-ethylbenzo[b][1,4]benzothiazepin-6-one
CID 53095444
5-methyl-2-(5-phenyl-1,2,4-oxadiazol-3-yl)benzo[b][1,4]benzothiazepin-6-one
CID 53034937
2-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]-5-methylbenzo[b][1,4]benzothiazepin-6-one
CID 53095415
2-[5-(5-bromofuran-2-yl)-1,2,4-oxadiazol-3-yl]-5-ethylbenzo[b][1,4]benzothiazepin-6-one
CID 53030977
2-[5-[(E)-2-(2-chlorophenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one
CID 53095487
2-[5-[2-(4-methoxyphenyl)ethyl]-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one
CID 53095497
N-[(1R)-1-[3-(6-oxo-5-propylbenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 92731214
2-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-5-ethylbenzo[b][1,4]benzothiazepin-6-one
CID 53095446
5-cyclopentyl-2-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one
CID 53095589
2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione
CID 17380564

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of 2-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one (CID 53095501) is 2-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for 2-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for 2-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one is CCCN1C(=O)c2ccccc2Sc2cc(-c3noc(-c4cccc(C)c4)n3)ccc21.
What is the InChIKey of 2-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one?
The InChIKey is MHLBZPCJBDFLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O2S/c1-3-13-28-20-12-11-17(15-22(20)31-21-10-5-4-9-19(21)25(28)29)23-26-24(30-27-23)18-8-6-7-16(2)14-18/h4-12,14-15H,3,13H2,1-2H3.
What are the key properties of 2-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one?
2-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one has a molecular weight of 427.53 g/mol, XLogP of 6.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 53095501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).