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

C23H25N5O2S — CID 4234883

IUPAC2-(4-tert-butylphenoxy)-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
SMILESCc1cc(-c2nn3c(C)nnc3s2)ccc1NC(=O)COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H25N5O2S/c1-14-12-16(21-27-28-15(2)25-26-22(28)31-21)6-11-19(14)24-20(29)13-30-18-9-7-17(8-10-18)23(3,4)5/h6-12H,13H2,1-5H3,(H,24,29)
InChIKeyAPXYXPRSIYDSQY-UHFFFAOYSA-N
MW435.55 g/mol
LogP4.78
Rot. Bonds5

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

2-(4-tert-butylphenoxy)-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide (PubChem CID 4234883) has the molecular formula C23H25N5O2S and a molecular weight of 435.55 g/mol. Its IUPAC name is 2-(4-tert-butylphenoxy)-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-tert-butylphenoxy)-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
PubChem CID4234883
Molecular FormulaC23H25N5O2S
Molecular Weight435.55 g/mol
Exact Mass435.17
IUPAC Name2-(4-tert-butylphenoxy)-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
SMILESCc1cc(-c2nn3c(C)nnc3s2)ccc1NC(=O)COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H25N5O2S/c1-14-12-16(21-27-28-15(2)25-26-22(28)31-21)6-11-19(14)24-20(29)13-30-18-9-7-17(8-10-18)23(3,4)5/h6-12H,13H2,1-5H3,(H,24,29)
InChIKeyAPXYXPRSIYDSQY-UHFFFAOYSA-N
XLogP4.78
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-ethylphenoxy)-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
CID 4569533
N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-(3-methylphenoxy)acetamide
CID 5032045
2-(4-tert-butylphenoxy)-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]acetamide
CID 2977078
4-butoxy-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 3890519
3-methyl-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]butanamide
CID 4210957
2-(4-tert-butylphenoxy)-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]acetamide
CID 17176955
2-(4-ethylphenoxy)-N-[2-methoxy-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
CID 17066399
N-[2-methoxy-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 17066400
4-ethyl-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 3922302
4-ethoxy-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 1017646
4-chloro-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 4040795
2-(4-bromophenoxy)-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]acetamide
CID 3536989

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenoxy)-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide?
The IUPAC name of 2-(4-tert-butylphenoxy)-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide (CID 4234883) is 2-(4-tert-butylphenoxy)-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide.
What is the SMILES notation for 2-(4-tert-butylphenoxy)-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide?
The canonical SMILES for 2-(4-tert-butylphenoxy)-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide is Cc1cc(-c2nn3c(C)nnc3s2)ccc1NC(=O)COc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-(4-tert-butylphenoxy)-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide?
The InChIKey is APXYXPRSIYDSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2S/c1-14-12-16(21-27-28-15(2)25-26-22(28)31-21)6-11-19(14)24-20(29)13-30-18-9-7-17(8-10-18)23(3,4)5/h6-12H,13H2,1-5H3,(H,24,29).
What are the key properties of 2-(4-tert-butylphenoxy)-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide?
2-(4-tert-butylphenoxy)-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide has a molecular weight of 435.55 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenoxy)-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide is sourced from PubChem (CID 4234883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).