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

C26H23N3O4S — CID 53095529

IUPAC2-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one
SMILESCCCN1C(=O)c2ccccc2Sc2cc(-c3noc(-c4ccc(OC)c(OC)c4)n3)ccc21
InChIInChI=1S/C26H23N3O4S/c1-4-13-29-19-11-9-16(15-23(19)34-22-8-6-5-7-18(22)26(29)30)24-27-25(33-28-24)17-10-12-20(31-2)21(14-17)32-3/h5-12,14-15H,4,13H2,1-3H3
InChIKeyJYAGXIDMNQBHTL-UHFFFAOYSA-N
MW473.55 g/mol
LogP5.94
Rot. Bonds6

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

2-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one (PubChem CID 53095529) has the molecular formula C26H23N3O4S and a molecular weight of 473.55 g/mol. Its IUPAC name is 2-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name2-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one
PubChem CID53095529
Molecular FormulaC26H23N3O4S
Molecular Weight473.55 g/mol
Exact Mass473.14
IUPAC Name2-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one
SMILESCCCN1C(=O)c2ccccc2Sc2cc(-c3noc(-c4ccc(OC)c(OC)c4)n3)ccc21
InChIInChI=1S/C26H23N3O4S/c1-4-13-29-19-11-9-16(15-23(19)34-22-8-6-5-7-18(22)26(29)30)24-27-25(33-28-24)17-10-12-20(31-2)21(14-17)32-3/h5-12,14-15H,4,13H2,1-3H3
InChIKeyJYAGXIDMNQBHTL-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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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of 2-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one (CID 53095529) is 2-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for 2-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for 2-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one is CCCN1C(=O)c2ccccc2Sc2cc(-c3noc(-c4ccc(OC)c(OC)c4)n3)ccc21.
What is the InChIKey of 2-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one?
The InChIKey is JYAGXIDMNQBHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4S/c1-4-13-29-19-11-9-16(15-23(19)34-22-8-6-5-7-18(22)26(29)30)24-27-25(33-28-24)17-10-12-20(31-2)21(14-17)32-3/h5-12,14-15H,4,13H2,1-3H3.
What are the key properties of 2-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one?
2-[5-(3,4-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-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 53095529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).