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

C21H21N5O2S — CID 17027046

IUPAC2-(2,3-dimethylphenoxy)-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]acetamide
SMILESCc1cccc(OCC(=O)NCc2ccc(-c3nn4c(C)nnc4s3)cc2)c1C
InChIInChI=1S/C21H21N5O2S/c1-13-5-4-6-18(14(13)2)28-12-19(27)22-11-16-7-9-17(10-8-16)20-25-26-15(3)23-24-21(26)29-20/h4-10H,11-12H2,1-3H3,(H,22,27)
InChIKeyLGGMTYXTRDGCQF-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.47
Rot. Bonds6

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

2-(2,3-dimethylphenoxy)-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]acetamide (PubChem CID 17027046) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is 2-(2,3-dimethylphenoxy)-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(2,3-dimethylphenoxy)-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]acetamide
PubChem CID17027046
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC Name2-(2,3-dimethylphenoxy)-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]acetamide
SMILESCc1cccc(OCC(=O)NCc2ccc(-c3nn4c(C)nnc4s3)cc2)c1C
InChIInChI=1S/C21H21N5O2S/c1-13-5-4-6-18(14(13)2)28-12-19(27)22-11-16-7-9-17(10-8-16)20-25-26-15(3)23-24-21(26)29-20/h4-10H,11-12H2,1-3H3,(H,22,27)
InChIKeyLGGMTYXTRDGCQF-UHFFFAOYSA-N
XLogP3.47
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2,3-dimethylphenoxy)-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
CID 4013795
2-(2,3-dimethylphenoxy)-N-[(4-methoxyphenyl)methyl]acetamide
CID 2711623
N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]-4-phenylbenzamide
CID 50810865
4-ethoxy-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide
CID 25247073
N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-(2-nitrophenoxy)acetamide
CID 3452050
2-(2,3-dimethylphenoxy)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 43911139
4-bromo-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide
CID 25247064
N-[[2-(2-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-2-(2,3-dimethylphenoxy)acetamide
CID 50777981
2-(4-chloro-3-methylphenoxy)-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]acetamide
CID 17018513
2-(2-fluorophenoxy)-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]acetamide
CID 17027422
5-chloro-2-methoxy-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide
CID 50810972
2-(2,4-dimethylphenoxy)-N-[[2-(4-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide
CID 50778103

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylphenoxy)-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]acetamide?
The IUPAC name of 2-(2,3-dimethylphenoxy)-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]acetamide (CID 17027046) is 2-(2,3-dimethylphenoxy)-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(2,3-dimethylphenoxy)-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]acetamide?
The canonical SMILES for 2-(2,3-dimethylphenoxy)-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]acetamide is Cc1cccc(OCC(=O)NCc2ccc(-c3nn4c(C)nnc4s3)cc2)c1C.
What is the InChIKey of 2-(2,3-dimethylphenoxy)-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]acetamide?
The InChIKey is LGGMTYXTRDGCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-13-5-4-6-18(14(13)2)28-12-19(27)22-11-16-7-9-17(10-8-16)20-25-26-15(3)23-24-21(26)29-20/h4-10H,11-12H2,1-3H3,(H,22,27).
What are the key properties of 2-(2,3-dimethylphenoxy)-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]acetamide?
2-(2,3-dimethylphenoxy)-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]acetamide has a molecular weight of 407.50 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylphenoxy)-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]acetamide is sourced from PubChem (CID 17027046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).