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

C26H23N3O4S — CID 53095490

IUPAC2-[5-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one
SMILESCCCN1C(=O)c2ccccc2Sc2cc(-c3noc(-c4cc(OC)cc(OC)c4)n3)ccc21
InChIInChI=1S/C26H23N3O4S/c1-4-11-29-21-10-9-16(14-23(21)34-22-8-6-5-7-20(22)26(29)30)24-27-25(33-28-24)17-12-18(31-2)15-19(13-17)32-3/h5-10,12-15H,4,11H2,1-3H3
InChIKeyMDCQFOJISYTVAC-UHFFFAOYSA-N
MW473.55 g/mol
LogP5.94
Rot. Bonds6

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

2-[5-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one (PubChem CID 53095490) has the molecular formula C26H23N3O4S and a molecular weight of 473.55 g/mol. Its IUPAC name is 2-[5-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name2-[5-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one
PubChem CID53095490
Molecular FormulaC26H23N3O4S
Molecular Weight473.55 g/mol
Exact Mass473.14
IUPAC Name2-[5-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one
SMILESCCCN1C(=O)c2ccccc2Sc2cc(-c3noc(-c4cc(OC)cc(OC)c4)n3)ccc21
InChIInChI=1S/C26H23N3O4S/c1-4-11-29-21-10-9-16(14-23(21)34-22-8-6-5-7-20(22)26(29)30)24-27-25(33-28-24)17-12-18(31-2)15-19(13-17)32-3/h5-10,12-15H,4,11H2,1-3H3
InChIKeyMDCQFOJISYTVAC-UHFFFAOYSA-N
XLogP5.94
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.55
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-methylphenyl)-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one
CID 53095501
2-[5-[2-(4-methoxyphenyl)ethyl]-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one
CID 53095497
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-[(E)-2-(2-chlorophenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one
CID 53095487
5-methyl-2-(5-phenyl-1,2,4-oxadiazol-3-yl)benzo[b][1,4]benzothiazepin-6-one
CID 53034937
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-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]-5-methylbenzo[b][1,4]benzothiazepin-6-one
CID 53095415
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-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one
CID 53095598
2-[5-(1-adamantyl)-1,2,4-oxadiazol-3-yl]-5-ethylbenzo[b][1,4]benzothiazepin-6-one
CID 53095463

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of 2-[5-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one (CID 53095490) is 2-[5-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for 2-[5-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for 2-[5-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one is CCCN1C(=O)c2ccccc2Sc2cc(-c3noc(-c4cc(OC)cc(OC)c4)n3)ccc21.
What is the InChIKey of 2-[5-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one?
The InChIKey is MDCQFOJISYTVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4S/c1-4-11-29-21-10-9-16(14-23(21)34-22-8-6-5-7-20(22)26(29)30)24-27-25(33-28-24)17-12-18(31-2)15-19(13-17)32-3/h5-10,12-15H,4,11H2,1-3H3.
What are the key properties of 2-[5-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one?
2-[5-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one has a molecular weight of 473.55 g/mol, XLogP of 5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 53095490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).