N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide

C24H17FN4O2S — CID 26708481

IUPACN-[2-(1,3-benzothiazol-2-yl)phenyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
SMILESO=C(CCc1nc(-c2ccc(F)cc2)no1)Nc1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/C24H17FN4O2S/c25-16-11-9-15(10-12-16)23-28-22(31-29-23)14-13-21(30)26-18-6-2-1-5-17(18)24-27-19-7-3-4-8-20(19)32-24/h1-12H,13-14H2,(H,26,30)
InChIKeyQEOYIGHOSKTBBB-UHFFFAOYSA-N
MW444.49 g/mol
LogP5.72
Rot. Bonds6

About N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide

N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide (PubChem CID 26708481) has the molecular formula C24H17FN4O2S and a molecular weight of 444.49 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)phenyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
PubChem CID26708481
Molecular FormulaC24H17FN4O2S
Molecular Weight444.49 g/mol
Exact Mass444.11
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)phenyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
SMILESO=C(CCc1nc(-c2ccc(F)cc2)no1)Nc1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/C24H17FN4O2S/c25-16-11-9-15(10-12-16)23-28-22(31-29-23)14-13-21(30)26-18-6-2-1-5-17(18)24-27-19-7-3-4-8-20(19)32-24/h1-12H,13-14H2,(H,26,30)
InChIKeyQEOYIGHOSKTBBB-UHFFFAOYSA-N
XLogP5.72
TPSA80.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 55686121
N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-(furan-2-yl)propanamide
CID 9361546
N-(4-fluorophenyl)-3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100762327
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-(4-fluorophenyl)sulfonylbutanamide
CID 18585984
N-(1,3-benzothiazol-2-yl)-3-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 16619167
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-naphthalen-1-ylbutanamide
CID 38886258
N-(9H-fluoren-3-yl)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 9378406
N-(2,5-dichlorophenyl)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 26687929
N-[2-(1H-benzimidazol-2-yl)phenyl]-3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 60546527
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-fluorophenyl)propanamide
CID 100759410
N-(1,3-benzothiazol-2-yl)-N-ethyl-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 16566675
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-phenylbutanamide
CID 55757331

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide (CID 26708481) is N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide is O=C(CCc1nc(-c2ccc(F)cc2)no1)Nc1ccccc1-c1nc2ccccc2s1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The InChIKey is QEOYIGHOSKTBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN4O2S/c25-16-11-9-15(10-12-16)23-28-22(31-29-23)14-13-21(30)26-18-6-2-1-5-17(18)24-27-19-7-3-4-8-20(19)32-24/h1-12H,13-14H2,(H,26,30).
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide?
N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide has a molecular weight of 444.49 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide is sourced from PubChem (CID 26708481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).