3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methoxy-N-[(1S)-1-phenylethyl]benzamide

C25H22FN3O3S — CID 93003100

IUPAC3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methoxy-N-[(1S)-1-phenylethyl]benzamide
SMILESCOc1ccc(C(=O)N[C@@H](C)c2ccccc2)cc1Oc1nc(Cc2ccc(F)cc2)ns1
InChIInChI=1S/C25H22FN3O3S/c1-16(18-6-4-3-5-7-18)27-24(30)19-10-13-21(31-2)22(15-19)32-25-28-23(29-33-25)14-17-8-11-20(26)12-9-17/h3-13,15-16H,14H2,1-2H3,(H,27,30)/t16-/m0/s1
InChIKeyXYHONRDZCBQXMY-INIZCTEOSA-N
MW463.53 g/mol
LogP5.56
Rot. Bonds8

About 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methoxy-N-[(1S)-1-phenylethyl]benzamide

3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methoxy-N-[(1S)-1-phenylethyl]benzamide (PubChem CID 93003100) has the molecular formula C25H22FN3O3S and a molecular weight of 463.53 g/mol. Its IUPAC name is 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methoxy-N-[(1S)-1-phenylethyl]benzamide.

Molecular Properties

Compound Name3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methoxy-N-[(1S)-1-phenylethyl]benzamide
PubChem CID93003100
Molecular FormulaC25H22FN3O3S
Molecular Weight463.53 g/mol
Exact Mass463.14
IUPAC Name3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methoxy-N-[(1S)-1-phenylethyl]benzamide
SMILESCOc1ccc(C(=O)N[C@@H](C)c2ccccc2)cc1Oc1nc(Cc2ccc(F)cc2)ns1
InChIInChI=1S/C25H22FN3O3S/c1-16(18-6-4-3-5-7-18)27-24(30)19-10-13-21(31-2)22(15-19)32-25-28-23(29-33-25)14-17-8-11-20(26)12-9-17/h3-13,15-16H,14H2,1-2H3,(H,27,30)/t16-/m0/s1
InChIKeyXYHONRDZCBQXMY-INIZCTEOSA-N
XLogP5.56
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.53
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzhydryl-3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-4-methoxybenzamide
CID 3610987
N-butan-2-yl-4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxybenzamide
CID 5205439
N-(3,4-dimethylphenyl)-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methoxybenzamide
CID 42664928
N-benzhydryl-4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzamide
CID 5097406
3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-4-methoxy-N-(4-methylphenyl)benzamide
CID 5193138
3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-N-[(2R)-butan-2-yl]-4-methylbenzamide
CID 7418854
4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-3-methoxy-N-(3-methoxypropyl)benzamide
CID 42776709
2-[4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]phenyl]-N-(1-phenylethyl)acetamide
CID 3509663
1-[4-[4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxybenzoyl]piperazin-1-yl]ethanone
CID 3970627
4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxy-N-(3-morpholin-4-ylpropyl)benzamide
CID 3645254
3-fluoro-4-methoxy-N-(1-phenylethyl)benzamide
CID 51194681
3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methyl-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 7218605

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methoxy-N-[(1S)-1-phenylethyl]benzamide?
The IUPAC name of 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methoxy-N-[(1S)-1-phenylethyl]benzamide (CID 93003100) is 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methoxy-N-[(1S)-1-phenylethyl]benzamide.
What is the SMILES notation for 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methoxy-N-[(1S)-1-phenylethyl]benzamide?
The canonical SMILES for 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methoxy-N-[(1S)-1-phenylethyl]benzamide is COc1ccc(C(=O)N[C@@H](C)c2ccccc2)cc1Oc1nc(Cc2ccc(F)cc2)ns1.
What is the InChIKey of 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methoxy-N-[(1S)-1-phenylethyl]benzamide?
The InChIKey is XYHONRDZCBQXMY-INIZCTEOSA-N. The full InChI is InChI=1S/C25H22FN3O3S/c1-16(18-6-4-3-5-7-18)27-24(30)19-10-13-21(31-2)22(15-19)32-25-28-23(29-33-25)14-17-8-11-20(26)12-9-17/h3-13,15-16H,14H2,1-2H3,(H,27,30)/t16-/m0/s1.
What are the key properties of 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methoxy-N-[(1S)-1-phenylethyl]benzamide?
3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methoxy-N-[(1S)-1-phenylethyl]benzamide has a molecular weight of 463.53 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methoxy-N-[(1S)-1-phenylethyl]benzamide is sourced from PubChem (CID 93003100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).