5-ethyl-2-[5-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one

C28H24N4O3S — CID 95075923

IUPAC5-ethyl-2-[5-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one
SMILESCCN1C(=O)c2ccccc2Sc2cc(-c3noc([C@@H]4CC(=O)N(c5ccc(C)cc5)C4)n3)ccc21
InChIInChI=1S/C28H24N4O3S/c1-3-31-22-13-10-18(14-24(22)36-23-7-5-4-6-21(23)28(31)34)26-29-27(35-30-26)19-15-25(33)32(16-19)20-11-8-17(2)9-12-20/h4-14,19H,3,15-16H2,1-2H3/t19-/m1/s1
InChIKeyXKVMYLZBVNHHNL-LJQANCHMSA-N
MW496.59 g/mol
LogP5.70
Rot. Bonds4

About 5-ethyl-2-[5-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one

5-ethyl-2-[5-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one (PubChem CID 95075923) has the molecular formula C28H24N4O3S and a molecular weight of 496.59 g/mol. Its IUPAC name is 5-ethyl-2-[5-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name5-ethyl-2-[5-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one
PubChem CID95075923
Molecular FormulaC28H24N4O3S
Molecular Weight496.59 g/mol
Exact Mass496.16
IUPAC Name5-ethyl-2-[5-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one
SMILESCCN1C(=O)c2ccccc2Sc2cc(-c3noc([C@@H]4CC(=O)N(c5ccc(C)cc5)C4)n3)ccc21
InChIInChI=1S/C28H24N4O3S/c1-3-31-22-13-10-18(14-24(22)36-23-7-5-4-6-21(23)28(31)34)26-29-27(35-30-26)19-15-25(33)32(16-19)20-11-8-17(2)9-12-20/h4-14,19H,3,15-16H2,1-2H3/t19-/m1/s1
InChIKeyXKVMYLZBVNHHNL-LJQANCHMSA-N
XLogP5.70
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.59
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-ethyl-2-[5-(5-oxo-1-phenylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one
CID 53095429
5-cyclopentyl-2-[5-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one
CID 95117383
(4R)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-phenylpyrrolidin-2-one
CID 41014813
(4R)-4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 42586046
2-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]-5-ethylbenzo[b][1,4]benzothiazepin-6-one
CID 53095444
(4R)-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 42586048
2-[5-(1-adamantyl)-1,2,4-oxadiazol-3-yl]-5-ethylbenzo[b][1,4]benzothiazepin-6-one
CID 53095463
2-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-5-ethylbenzo[b][1,4]benzothiazepin-6-one
CID 53095446
(4S)-4-[3-[3-(2-ethylpyrazol-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 95094188
(4R)-1-(4-fluorophenyl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 41014908
4-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 42891589
2-[5-(5-bromofuran-2-yl)-1,2,4-oxadiazol-3-yl]-5-ethylbenzo[b][1,4]benzothiazepin-6-one
CID 53030977

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[5-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of 5-ethyl-2-[5-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one (CID 95075923) is 5-ethyl-2-[5-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for 5-ethyl-2-[5-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for 5-ethyl-2-[5-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one is CCN1C(=O)c2ccccc2Sc2cc(-c3noc([C@@H]4CC(=O)N(c5ccc(C)cc5)C4)n3)ccc21.
What is the InChIKey of 5-ethyl-2-[5-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one?
The InChIKey is XKVMYLZBVNHHNL-LJQANCHMSA-N. The full InChI is InChI=1S/C28H24N4O3S/c1-3-31-22-13-10-18(14-24(22)36-23-7-5-4-6-21(23)28(31)34)26-29-27(35-30-26)19-15-25(33)32(16-19)20-11-8-17(2)9-12-20/h4-14,19H,3,15-16H2,1-2H3/t19-/m1/s1.
What are the key properties of 5-ethyl-2-[5-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one?
5-ethyl-2-[5-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one has a molecular weight of 496.59 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[5-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 95075923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).