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

C20H19N5O2S — CID 4621093

IUPACN-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-(4-methylphenoxy)acetamide
SMILESCc1ccc(OCC(=O)Nc2cc(-c3nn4c(C)nnc4s3)ccc2C)cc1
InChIInChI=1S/C20H19N5O2S/c1-12-4-8-16(9-5-12)27-11-18(26)21-17-10-15(7-6-13(17)2)19-24-25-14(3)22-23-20(25)28-19/h4-10H,11H2,1-3H3,(H,21,26)
InChIKeyDFRIAFWHOVIENR-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.80
Rot. Bonds5

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

N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-(4-methylphenoxy)acetamide (PubChem CID 4621093) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-(4-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-(4-methylphenoxy)acetamide
PubChem CID4621093
Molecular FormulaC20H19N5O2S
Molecular Weight393.47 g/mol
Exact Mass393.13
IUPAC NameN-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-(4-methylphenoxy)acetamide
SMILESCc1ccc(OCC(=O)Nc2cc(-c3nn4c(C)nnc4s3)ccc2C)cc1
InChIInChI=1S/C20H19N5O2S/c1-12-4-8-16(9-5-12)27-11-18(26)21-17-10-15(7-6-13(17)2)19-24-25-14(3)22-23-20(25)28-19/h4-10H,11H2,1-3H3,(H,21,26)
InChIKeyDFRIAFWHOVIENR-UHFFFAOYSA-N
XLogP3.80
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-(4-methylphenoxy)acetamide?
The IUPAC name of N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-(4-methylphenoxy)acetamide (CID 4621093) is N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-(4-methylphenoxy)acetamide.
What is the SMILES notation for N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-(4-methylphenoxy)acetamide?
The canonical SMILES for N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-(4-methylphenoxy)acetamide is Cc1ccc(OCC(=O)Nc2cc(-c3nn4c(C)nnc4s3)ccc2C)cc1.
What is the InChIKey of N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-(4-methylphenoxy)acetamide?
The InChIKey is DFRIAFWHOVIENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S/c1-12-4-8-16(9-5-12)27-11-18(26)21-17-10-15(7-6-13(17)2)19-24-25-14(3)22-23-20(25)28-19/h4-10H,11H2,1-3H3,(H,21,26).
What are the key properties of N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-(4-methylphenoxy)acetamide?
N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-(4-methylphenoxy)acetamide has a molecular weight of 393.47 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-(4-methylphenoxy)acetamide is sourced from PubChem (CID 4621093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).