3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-N-[(2R)-butan-2-yl]-4-methylbenzamide

C21H23N3O2S — CID 7418854

IUPAC3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-N-[(2R)-butan-2-yl]-4-methylbenzamide
SMILESCC[C@@H](C)NC(=O)c1ccc(C)c(Oc2nc(Cc3ccccc3)ns2)c1
InChIInChI=1S/C21H23N3O2S/c1-4-15(3)22-20(25)17-11-10-14(2)18(13-17)26-21-23-19(24-27-21)12-16-8-6-5-7-9-16/h5-11,13,15H,4,12H2,1-3H3,(H,22,25)/t15-/m1/s1
InChIKeyRUTLAULLCDBHRE-OAHLLOKOSA-N
MW381.50 g/mol
LogP4.76
Rot. Bonds7

About 3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-N-[(2R)-butan-2-yl]-4-methylbenzamide

3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-N-[(2R)-butan-2-yl]-4-methylbenzamide (PubChem CID 7418854) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-N-[(2R)-butan-2-yl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-N-[(2R)-butan-2-yl]-4-methylbenzamide
PubChem CID7418854
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-N-[(2R)-butan-2-yl]-4-methylbenzamide
SMILESCC[C@@H](C)NC(=O)c1ccc(C)c(Oc2nc(Cc3ccccc3)ns2)c1
InChIInChI=1S/C21H23N3O2S/c1-4-15(3)22-20(25)17-11-10-14(2)18(13-17)26-21-23-19(24-27-21)12-16-8-6-5-7-9-16/h5-11,13,15H,4,12H2,1-3H3,(H,22,25)/t15-/m1/s1
InChIKeyRUTLAULLCDBHRE-OAHLLOKOSA-N
XLogP4.76
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-butan-2-yl-4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxybenzamide
CID 5205439
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CID 42665067
3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methyl-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 7218605
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CID 3610987
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CID 5205456
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CID 3264990
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CID 93003100
4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-3-methoxy-N-(3-methoxypropyl)benzamide
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3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-4-methoxy-N-(4-methylphenyl)benzamide
CID 5193138
N-[2-(dimethylamino)ethyl]-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methylbenzamide
CID 5192697
N-butan-2-yl-2-[4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]acetamide
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[3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methylphenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 42775928

Frequently Asked Questions

What is the IUPAC name of 3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-N-[(2R)-butan-2-yl]-4-methylbenzamide?
The IUPAC name of 3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-N-[(2R)-butan-2-yl]-4-methylbenzamide (CID 7418854) is 3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-N-[(2R)-butan-2-yl]-4-methylbenzamide.
What is the SMILES notation for 3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-N-[(2R)-butan-2-yl]-4-methylbenzamide?
The canonical SMILES for 3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-N-[(2R)-butan-2-yl]-4-methylbenzamide is CC[C@@H](C)NC(=O)c1ccc(C)c(Oc2nc(Cc3ccccc3)ns2)c1.
What is the InChIKey of 3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-N-[(2R)-butan-2-yl]-4-methylbenzamide?
The InChIKey is RUTLAULLCDBHRE-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-4-15(3)22-20(25)17-11-10-14(2)18(13-17)26-21-23-19(24-27-21)12-16-8-6-5-7-9-16/h5-11,13,15H,4,12H2,1-3H3,(H,22,25)/t15-/m1/s1.
What are the key properties of 3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-N-[(2R)-butan-2-yl]-4-methylbenzamide?
3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-N-[(2R)-butan-2-yl]-4-methylbenzamide has a molecular weight of 381.50 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-N-[(2R)-butan-2-yl]-4-methylbenzamide is sourced from PubChem (CID 7418854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).