4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-3-methoxy-N-(3-methoxypropyl)benzamide

C21H23N3O4S — CID 42776709

IUPAC4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-3-methoxy-N-(3-methoxypropyl)benzamide
SMILESCOCCCNC(=O)c1ccc(Oc2nc(Cc3ccccc3)ns2)c(OC)c1
InChIInChI=1S/C21H23N3O4S/c1-26-12-6-11-22-20(25)16-9-10-17(18(14-16)27-2)28-21-23-19(24-29-21)13-15-7-4-3-5-8-15/h3-5,7-10,14H,6,11-13H2,1-2H3,(H,22,25)
InChIKeyBRAZIXMLTKWXEN-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.70
Rot. Bonds10

About 4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-3-methoxy-N-(3-methoxypropyl)benzamide

4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-3-methoxy-N-(3-methoxypropyl)benzamide (PubChem CID 42776709) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-3-methoxy-N-(3-methoxypropyl)benzamide.

Molecular Properties

Compound Name4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-3-methoxy-N-(3-methoxypropyl)benzamide
PubChem CID42776709
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-3-methoxy-N-(3-methoxypropyl)benzamide
SMILESCOCCCNC(=O)c1ccc(Oc2nc(Cc3ccccc3)ns2)c(OC)c1
InChIInChI=1S/C21H23N3O4S/c1-26-12-6-11-22-20(25)16-9-10-17(18(14-16)27-2)28-21-23-19(24-29-21)13-15-7-4-3-5-8-15/h3-5,7-10,14H,6,11-13H2,1-2H3,(H,22,25)
InChIKeyBRAZIXMLTKWXEN-UHFFFAOYSA-N
XLogP3.70
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-benzyl-1,2,4-thiadiazol-5-yl)oxy]-4-methoxy-N-(3-morpholin-4-ylpropyl)benzamide
CID 42775270
4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-3-methoxy-N,N-dipropylbenzamide
CID 42776703
N-benzhydryl-3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-4-methoxybenzamide
CID 3610987
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-(3,3-diphenylpropyl)-4-methylbenzamide
CID 42665067
4-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-3-methoxy-N-(3-morpholin-4-ylpropyl)benzamide
CID 3645254
4-methoxy-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-N-(3-morpholin-4-ylpropyl)benzamide
CID 3924257
N-(2-methoxyethyl)-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]benzamide
CID 4036618
N-[2-(dimethylamino)ethyl]-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]-4-methylbenzamide
CID 5192697
N-(1,3-benzodioxol-5-ylmethyl)-3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-4-methylbenzamide
CID 3264990
[3-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-4-methoxyphenyl]-piperidin-1-ylmethanone
CID 3610981

Frequently Asked Questions

What is the IUPAC name of 4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-3-methoxy-N-(3-methoxypropyl)benzamide?
The IUPAC name of 4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-3-methoxy-N-(3-methoxypropyl)benzamide (CID 42776709) is 4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-3-methoxy-N-(3-methoxypropyl)benzamide.
What is the SMILES notation for 4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-3-methoxy-N-(3-methoxypropyl)benzamide?
The canonical SMILES for 4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-3-methoxy-N-(3-methoxypropyl)benzamide is COCCCNC(=O)c1ccc(Oc2nc(Cc3ccccc3)ns2)c(OC)c1.
What is the InChIKey of 4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-3-methoxy-N-(3-methoxypropyl)benzamide?
The InChIKey is BRAZIXMLTKWXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-26-12-6-11-22-20(25)16-9-10-17(18(14-16)27-2)28-21-23-19(24-29-21)13-15-7-4-3-5-8-15/h3-5,7-10,14H,6,11-13H2,1-2H3,(H,22,25).
What are the key properties of 4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-3-methoxy-N-(3-methoxypropyl)benzamide?
4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-3-methoxy-N-(3-methoxypropyl)benzamide has a molecular weight of 413.50 g/mol, XLogP of 3.70, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]-3-methoxy-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 42776709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).