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

C27H25N3O3S — CID 53095497

IUPAC2-[5-[2-(4-methoxyphenyl)ethyl]-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one
SMILESCCCN1C(=O)c2ccccc2Sc2cc(-c3noc(CCc4ccc(OC)cc4)n3)ccc21
InChIInChI=1S/C27H25N3O3S/c1-3-16-30-22-14-11-19(17-24(22)34-23-7-5-4-6-21(23)27(30)31)26-28-25(33-29-26)15-10-18-8-12-20(32-2)13-9-18/h4-9,11-14,17H,3,10,15-16H2,1-2H3
InChIKeyYWVXEUUEGBBDFY-UHFFFAOYSA-N
MW471.58 g/mol
LogP6.05
Rot. Bonds7

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

2-[5-[2-(4-methoxyphenyl)ethyl]-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one (PubChem CID 53095497) has the molecular formula C27H25N3O3S and a molecular weight of 471.58 g/mol. Its IUPAC name is 2-[5-[2-(4-methoxyphenyl)ethyl]-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name2-[5-[2-(4-methoxyphenyl)ethyl]-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one
PubChem CID53095497
Molecular FormulaC27H25N3O3S
Molecular Weight471.58 g/mol
Exact Mass471.16
IUPAC Name2-[5-[2-(4-methoxyphenyl)ethyl]-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one
SMILESCCCN1C(=O)c2ccccc2Sc2cc(-c3noc(CCc4ccc(OC)cc4)n3)ccc21
InChIInChI=1S/C27H25N3O3S/c1-3-16-30-22-14-11-19(17-24(22)34-23-7-5-4-6-21(23)27(30)31)26-28-25(33-29-26)15-10-18-8-12-20(32-2)13-9-18/h4-9,11-14,17H,3,10,15-16H2,1-2H3
InChIKeyYWVXEUUEGBBDFY-UHFFFAOYSA-N
XLogP6.05
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.58
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-[2-(4-methoxyphenyl)ethyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one
CID 53095593
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-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-5-ethylbenzo[b][1,4]benzothiazepin-6-one
CID 53095446
5-cyclopropyl-2-[5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one
CID 53095572
2-[5-[(E)-2-(2-chlorophenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one
CID 53095487
N-[(1R)-1-[3-(6-oxo-5-propylbenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 92731214
N-[[3-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
CID 53009522
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
5-methyl-2-(5-phenyl-1,2,4-oxadiazol-3-yl)benzo[b][1,4]benzothiazepin-6-one
CID 53034937

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(4-methoxyphenyl)ethyl]-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of 2-[5-[2-(4-methoxyphenyl)ethyl]-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one (CID 53095497) is 2-[5-[2-(4-methoxyphenyl)ethyl]-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for 2-[5-[2-(4-methoxyphenyl)ethyl]-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for 2-[5-[2-(4-methoxyphenyl)ethyl]-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one is CCCN1C(=O)c2ccccc2Sc2cc(-c3noc(CCc4ccc(OC)cc4)n3)ccc21.
What is the InChIKey of 2-[5-[2-(4-methoxyphenyl)ethyl]-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one?
The InChIKey is YWVXEUUEGBBDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3S/c1-3-16-30-22-14-11-19(17-24(22)34-23-7-5-4-6-21(23)27(30)31)26-28-25(33-29-26)15-10-18-8-12-20(32-2)13-9-18/h4-9,11-14,17H,3,10,15-16H2,1-2H3.
What are the key properties of 2-[5-[2-(4-methoxyphenyl)ethyl]-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one?
2-[5-[2-(4-methoxyphenyl)ethyl]-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one has a molecular weight of 471.58 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(4-methoxyphenyl)ethyl]-1,2,4-oxadiazol-3-yl]-5-propylbenzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 53095497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).