N-butan-2-yl-4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxybenzamide

C21H22FN3O3S — CID 5205439

IUPACN-butan-2-yl-4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxybenzamide
SMILESCCC(C)NC(=O)c1ccc(Oc2nc(Cc3ccc(F)cc3)ns2)c(OC)c1
InChIInChI=1S/C21H22FN3O3S/c1-4-13(2)23-20(26)15-7-10-17(18(12-15)27-3)28-21-24-19(25-29-21)11-14-5-8-16(22)9-6-14/h5-10,12-13H,4,11H2,1-3H3,(H,23,26)
InChIKeyRIZAAJLYSQSJOR-UHFFFAOYSA-N
MW415.49 g/mol
LogP4.60
Rot. Bonds8

About N-butan-2-yl-4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxybenzamide

N-butan-2-yl-4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxybenzamide (PubChem CID 5205439) has the molecular formula C21H22FN3O3S and a molecular weight of 415.49 g/mol. Its IUPAC name is N-butan-2-yl-4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxybenzamide.

Molecular Properties

Compound NameN-butan-2-yl-4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxybenzamide
PubChem CID5205439
Molecular FormulaC21H22FN3O3S
Molecular Weight415.49 g/mol
Exact Mass415.14
IUPAC NameN-butan-2-yl-4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxybenzamide
SMILESCCC(C)NC(=O)c1ccc(Oc2nc(Cc3ccc(F)cc3)ns2)c(OC)c1
InChIInChI=1S/C21H22FN3O3S/c1-4-13(2)23-20(26)15-7-10-17(18(12-15)27-3)28-21-24-19(25-29-21)11-14-5-8-16(22)9-6-14/h5-10,12-13H,4,11H2,1-3H3,(H,23,26)
InChIKeyRIZAAJLYSQSJOR-UHFFFAOYSA-N
XLogP4.60
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxy-N-pentylbenzamide
CID 3260125
3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methoxy-N-[(1S)-1-phenylethyl]benzamide
CID 93003100
3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-N-[(2R)-butan-2-yl]-4-methylbenzamide
CID 7418854
4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxy-N,N-dipropylbenzamide
CID 3563139
1-[4-[4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxybenzoyl]piperazin-1-yl]ethanone
CID 3970627
3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methoxy-N-(4-methylphenyl)benzamide
CID 42775916
N-(3,4-dimethylphenyl)-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methoxybenzamide
CID 42664928
4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxy-N-(3-morpholin-4-ylpropyl)benzamide
CID 3645254
N-benzhydryl-3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-4-methoxybenzamide
CID 3610987
4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-3-methoxy-N-(3-methoxypropyl)benzamide
CID 42776709
3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methyl-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 7218605
4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-3-methoxy-N,N-dipropylbenzamide
CID 42776703

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxybenzamide?
The IUPAC name of N-butan-2-yl-4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxybenzamide (CID 5205439) is N-butan-2-yl-4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxybenzamide.
What is the SMILES notation for N-butan-2-yl-4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxybenzamide?
The canonical SMILES for N-butan-2-yl-4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxybenzamide is CCC(C)NC(=O)c1ccc(Oc2nc(Cc3ccc(F)cc3)ns2)c(OC)c1.
What is the InChIKey of N-butan-2-yl-4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxybenzamide?
The InChIKey is RIZAAJLYSQSJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3S/c1-4-13(2)23-20(26)15-7-10-17(18(12-15)27-3)28-21-24-19(25-29-21)11-14-5-8-16(22)9-6-14/h5-10,12-13H,4,11H2,1-3H3,(H,23,26).
What are the key properties of N-butan-2-yl-4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxybenzamide?
N-butan-2-yl-4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxybenzamide has a molecular weight of 415.49 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxybenzamide is sourced from PubChem (CID 5205439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).