5-ethyl-2-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one

C24H18FN3O2S — CID 53095436

IUPAC5-ethyl-2-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one
SMILESCCN1C(=O)c2ccccc2Sc2cc(-c3noc(Cc4ccc(F)cc4)n3)ccc21
InChIInChI=1S/C24H18FN3O2S/c1-2-28-19-12-9-16(14-21(19)31-20-6-4-3-5-18(20)24(28)29)23-26-22(30-27-23)13-15-7-10-17(25)11-8-15/h3-12,14H,2,13H2,1H3
InChIKeyDLTFEVYNSBIFGD-UHFFFAOYSA-N
MW431.49 g/mol
LogP5.60
Rot. Bonds4

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

5-ethyl-2-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one (PubChem CID 53095436) has the molecular formula C24H18FN3O2S and a molecular weight of 431.49 g/mol. Its IUPAC name is 5-ethyl-2-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name5-ethyl-2-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one
PubChem CID53095436
Molecular FormulaC24H18FN3O2S
Molecular Weight431.49 g/mol
Exact Mass431.11
IUPAC Name5-ethyl-2-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one
SMILESCCN1C(=O)c2ccccc2Sc2cc(-c3noc(Cc4ccc(F)cc4)n3)ccc21
InChIInChI=1S/C24H18FN3O2S/c1-2-28-19-12-9-16(14-21(19)31-20-6-4-3-5-18(20)24(28)29)23-26-22(30-27-23)13-15-7-10-17(25)11-8-15/h3-12,14H,2,13H2,1H3
InChIKeyDLTFEVYNSBIFGD-UHFFFAOYSA-N
XLogP5.60
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.49
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of 5-ethyl-2-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one (CID 53095436) is 5-ethyl-2-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for 5-ethyl-2-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for 5-ethyl-2-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one is CCN1C(=O)c2ccccc2Sc2cc(-c3noc(Cc4ccc(F)cc4)n3)ccc21.
What is the InChIKey of 5-ethyl-2-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one?
The InChIKey is DLTFEVYNSBIFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN3O2S/c1-2-28-19-12-9-16(14-21(19)31-20-6-4-3-5-18(20)24(28)29)23-26-22(30-27-23)13-15-7-10-17(25)11-8-15/h3-12,14H,2,13H2,1H3.
What are the key properties of 5-ethyl-2-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one?
5-ethyl-2-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one has a molecular weight of 431.49 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 53095436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).