N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]-3,4-dimethylbenzamide

C21H21N5O2S — CID 17176814

IUPACN-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]-3,4-dimethylbenzamide
SMILESCCc1nnc2sc(-c3ccc(OC)c(NC(=O)c4ccc(C)c(C)c4)c3)nn12
InChIInChI=1S/C21H21N5O2S/c1-5-18-23-24-21-26(18)25-20(29-21)15-8-9-17(28-4)16(11-15)22-19(27)14-7-6-12(2)13(3)10-14/h6-11H,5H2,1-4H3,(H,22,27)
InChIKeyGQAWIFBEBILJDB-UHFFFAOYSA-N
MW407.50 g/mol
LogP4.29
Rot. Bonds5

About N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]-3,4-dimethylbenzamide

N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]-3,4-dimethylbenzamide (PubChem CID 17176814) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]-3,4-dimethylbenzamide
PubChem CID17176814
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC NameN-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]-3,4-dimethylbenzamide
SMILESCCc1nnc2sc(-c3ccc(OC)c(NC(=O)c4ccc(C)c(C)c4)c3)nn12
InChIInChI=1S/C21H21N5O2S/c1-5-18-23-24-21-26(18)25-20(29-21)15-8-9-17(28-4)16(11-15)22-19(27)14-7-6-12(2)13(3)10-14/h6-11H,5H2,1-4H3,(H,22,27)
InChIKeyGQAWIFBEBILJDB-UHFFFAOYSA-N
XLogP4.29
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-3,4-dimethylbenzamide
CID 3812987
N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]-4-methyl-3-nitrobenzamide
CID 17176883
N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]benzamide
CID 17176810
3-chloro-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]benzamide
CID 17176825
N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]propanamide
CID 17176872
N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]-2-methylpropanamide
CID 17176877
2-bromo-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]benzamide
CID 17176822
4-ethyl-N-[2-methoxy-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 17066346
5-bromo-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-2-methoxybenzamide
CID 3878223
N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]-2,2,2-trifluoroacetamide
CID 17176879
N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]benzamide
CID 5025406
3-chloro-N-[2-methoxy-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-4-methylbenzamide
CID 17066379

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]-3,4-dimethylbenzamide?
The IUPAC name of N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]-3,4-dimethylbenzamide (CID 17176814) is N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]-3,4-dimethylbenzamide?
The canonical SMILES for N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]-3,4-dimethylbenzamide is CCc1nnc2sc(-c3ccc(OC)c(NC(=O)c4ccc(C)c(C)c4)c3)nn12.
What is the InChIKey of N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]-3,4-dimethylbenzamide?
The InChIKey is GQAWIFBEBILJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-5-18-23-24-21-26(18)25-20(29-21)15-8-9-17(28-4)16(11-15)22-19(27)14-7-6-12(2)13(3)10-14/h6-11H,5H2,1-4H3,(H,22,27).
What are the key properties of N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]-3,4-dimethylbenzamide?
N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]-3,4-dimethylbenzamide has a molecular weight of 407.50 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]-3,4-dimethylbenzamide is sourced from PubChem (CID 17176814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).