3,4,5-trimethoxy-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide

C20H19N5O4S — CID 25247144

IUPAC3,4,5-trimethoxy-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide
SMILESCOc1cc(C(=O)NCc2ccc(-c3nn4cnnc4s3)cc2)cc(OC)c1OC
InChIInChI=1S/C20H19N5O4S/c1-27-15-8-14(9-16(28-2)17(15)29-3)18(26)21-10-12-4-6-13(7-5-12)19-24-25-11-22-23-20(25)30-19/h4-9,11H,10H2,1-3H3,(H,21,26)
InChIKeyLZWULTBBESFDJL-UHFFFAOYSA-N
MW425.47 g/mol
LogP2.81
Rot. Bonds7

About 3,4,5-trimethoxy-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide

3,4,5-trimethoxy-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide (PubChem CID 25247144) has the molecular formula C20H19N5O4S and a molecular weight of 425.47 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide
PubChem CID25247144
Molecular FormulaC20H19N5O4S
Molecular Weight425.47 g/mol
Exact Mass425.12
IUPAC Name3,4,5-trimethoxy-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide
SMILESCOc1cc(C(=O)NCc2ccc(-c3nn4cnnc4s3)cc2)cc(OC)c1OC
InChIInChI=1S/C20H19N5O4S/c1-27-15-8-14(9-16(28-2)17(15)29-3)18(26)21-10-12-4-6-13(7-5-12)19-24-25-11-22-23-20(25)30-19/h4-9,11H,10H2,1-3H3,(H,21,26)
InChIKeyLZWULTBBESFDJL-UHFFFAOYSA-N
XLogP2.81
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-methyl-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide
CID 17027405
2-chloro-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide
CID 50810862
2-(2-fluorophenoxy)-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]acetamide
CID 17027422
5-(3-chloro-4-methylphenyl)-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]furan-2-carboxamide
CID 50811081
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3,4,5-trimethoxybenzamide
CID 34626354
3,4,5-trimethoxy-N-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]benzamide
CID 23613096
N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-3,4,5-trimethoxybenzamide
CID 55742851
N-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide
CID 17163024
N-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-phenylacetamide
CID 17163051
4-iodo-N-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 17162983
3,4,5-trimethoxy-N-[[2-(3-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]benzamide
CID 50777884
3,5-dimethoxy-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
CID 4032843

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide (CID 25247144) is 3,4,5-trimethoxy-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide is COc1cc(C(=O)NCc2ccc(-c3nn4cnnc4s3)cc2)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide?
The InChIKey is LZWULTBBESFDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4S/c1-27-15-8-14(9-16(28-2)17(15)29-3)18(26)21-10-12-4-6-13(7-5-12)19-24-25-11-22-23-20(25)30-19/h4-9,11H,10H2,1-3H3,(H,21,26).
What are the key properties of 3,4,5-trimethoxy-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide?
3,4,5-trimethoxy-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide has a molecular weight of 425.47 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide is sourced from PubChem (CID 25247144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).