2-[[5-[(2,6-dimethylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide

C23H23N5O2S2 — CID 1250175

IUPAC2-[[5-[(2,6-dimethylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCc1ccc(-n2c(COc3c(C)cccc3C)nnc2SCC(=O)Nc2nccs2)cc1
InChIInChI=1S/C23H23N5O2S2/c1-15-7-9-18(10-8-15)28-19(13-30-21-16(2)5-4-6-17(21)3)26-27-23(28)32-14-20(29)25-22-24-11-12-31-22/h4-12H,13-14H2,1-3H3,(H,24,25,29)
InChIKeyKARRAEIQKVWYFI-UHFFFAOYSA-N
MW465.60 g/mol
LogP4.96
Rot. Bonds8

About 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide

2-[[5-[(2,6-dimethylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 1250175) has the molecular formula C23H23N5O2S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[5-[(2,6-dimethylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID1250175
Molecular FormulaC23H23N5O2S2
Molecular Weight465.60 g/mol
Exact Mass465.13
IUPAC Name2-[[5-[(2,6-dimethylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCc1ccc(-n2c(COc3c(C)cccc3C)nnc2SCC(=O)Nc2nccs2)cc1
InChIInChI=1S/C23H23N5O2S2/c1-15-7-9-18(10-8-15)28-19(13-30-21-16(2)5-4-6-17(21)3)26-27-23(28)32-14-20(29)25-22-24-11-12-31-22/h4-12H,13-14H2,1-3H3,(H,24,25,29)
InChIKeyKARRAEIQKVWYFI-UHFFFAOYSA-N
XLogP4.96
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(5-Ethyl-[1,3,4]thiadiazol-2-yl)-2-(4-phenyl-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 651199
2-[[4-methyl-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide
CID 1021210
2-({5-[(2-isopropyl-5-methylphenoxy)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}thio)-N-1,3-thiazol-2-ylacetamide
CID 1021211
2-[[5-[(3,4-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 1257553
2-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 1296765
2-[4-(4-Methoxy-phenyl)-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-thiazol-2-yl-acetamide
CID 1373594
2-(2,6-dimethylphenoxy)-N-[[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]acetamide
CID 2188417
2-({5-[(4-methoxyphenoxy)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}thio)-N-1,3-thiazol-2-ylpropanamide
CID 2961202
2-[(5-{2-[(2-methoxyphenyl)amino]-2-oxoethyl}-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 3909990
2-[[4-ethyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 1315800
N-(5-Ethyl-[1,3,4]thiadiazol-2-yl)-2-(5-phenoxymethyl-4-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 645998
2-({4-ethyl-5-[(2-isopropyl-5-methylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(1,3-thiazol-2-yl)acetamide
CID 1021204

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (CID 1250175) is 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is Cc1ccc(-n2c(COc3c(C)cccc3C)nnc2SCC(=O)Nc2nccs2)cc1.
What is the InChIKey of 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is KARRAEIQKVWYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2S2/c1-15-7-9-18(10-8-15)28-19(13-30-21-16(2)5-4-6-17(21)3)26-27-23(28)32-14-20(29)25-22-24-11-12-31-22/h4-12H,13-14H2,1-3H3,(H,24,25,29).
What are the key properties of 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
2-[[5-[(2,6-dimethylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 465.60 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 1250175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).