4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)butan-1-one

C20H18ClN3O2S — CID 55666917

IUPAC4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)butan-1-one
SMILESO=C(CCCc1nc(-c2ccc(Cl)cc2)no1)N1CCSc2ccccc21
InChIInChI=1S/C20H18ClN3O2S/c21-15-10-8-14(9-11-15)20-22-18(26-23-20)6-3-7-19(25)24-12-13-27-17-5-2-1-4-16(17)24/h1-2,4-5,8-11H,3,6-7,12-13H2
InChIKeyJHGDWEMCDGAQCJ-UHFFFAOYSA-N
MW399.90 g/mol
LogP4.85
Rot. Bonds5

About 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)butan-1-one

4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)butan-1-one (PubChem CID 55666917) has the molecular formula C20H18ClN3O2S and a molecular weight of 399.90 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)butan-1-one.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)butan-1-one
PubChem CID55666917
Molecular FormulaC20H18ClN3O2S
Molecular Weight399.90 g/mol
Exact Mass399.08
IUPAC Name4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)butan-1-one
SMILESO=C(CCCc1nc(-c2ccc(Cl)cc2)no1)N1CCSc2ccccc21
InChIInChI=1S/C20H18ClN3O2S/c21-15-10-8-14(9-11-15)20-22-18(26-23-20)6-3-7-19(25)24-12-13-27-17-5-2-1-4-16(17)24/h1-2,4-5,8-11H,3,6-7,12-13H2
InChIKeyJHGDWEMCDGAQCJ-UHFFFAOYSA-N
XLogP4.85
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylbutan-1-one
CID 119400800
1-(4-aminopiperidin-1-yl)-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
CID 119373593
5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 58335940
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(methylamino)piperidin-1-yl]butan-1-one
CID 119560523
1-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]piperidine-4-carboxamide
CID 46429860
7-amino-1-(2,3-dihydro-1,4-benzothiazin-4-yl)heptan-1-one
CID 61260595
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
CID 51942486
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-phenylbutanamide
CID 17101498
1-(2,3-dihydroindol-1-yl)-3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 100762972
1-(azepan-1-yl)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 9036823
4-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoyl]morpholine-3-carboxylic acid
CID 119216540
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
CID 47048599

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)butan-1-one?
The IUPAC name of 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)butan-1-one (CID 55666917) is 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)butan-1-one.
What is the SMILES notation for 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)butan-1-one?
The canonical SMILES for 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)butan-1-one is O=C(CCCc1nc(-c2ccc(Cl)cc2)no1)N1CCSc2ccccc21.
What is the InChIKey of 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)butan-1-one?
The InChIKey is JHGDWEMCDGAQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O2S/c21-15-10-8-14(9-11-15)20-22-18(26-23-20)6-3-7-19(25)24-12-13-27-17-5-2-1-4-16(17)24/h1-2,4-5,8-11H,3,6-7,12-13H2.
What are the key properties of 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)butan-1-one?
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)butan-1-one has a molecular weight of 399.90 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)butan-1-one is sourced from PubChem (CID 55666917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).