2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

C18H21N5O3S — CID 653987

IUPAC2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCOCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cc(C)on1
InChIInChI=1S/C18H21N5O3S/c1-13-10-15(22-26-13)19-17(24)12-27-18-21-20-16(23(18)8-9-25-2)11-14-6-4-3-5-7-14/h3-7,10H,8-9,11-12H2,1-2H3,(H,19,22,24)
InChIKeyVAORILFRBQMIFM-UHFFFAOYSA-N
MW387.47 g/mol
LogP2.54
Rot. Bonds9

About 2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (PubChem CID 653987) has the molecular formula C18H21N5O3S and a molecular weight of 387.47 g/mol. Its IUPAC name is 2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
PubChem CID653987
Molecular FormulaC18H21N5O3S
Molecular Weight387.47 g/mol
Exact Mass387.14
IUPAC Name2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCOCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cc(C)on1
InChIInChI=1S/C18H21N5O3S/c1-13-10-15(22-26-13)19-17(24)12-27-18-21-20-16(23(18)8-9-25-2)11-14-6-4-3-5-7-14/h3-7,10H,8-9,11-12H2,1-2H3,(H,19,22,24)
InChIKeyVAORILFRBQMIFM-UHFFFAOYSA-N
XLogP2.54
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2543627
N-(5-Methyl-isoxazol-3-yl)-2-(4-methyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 650567
2-(4-Butyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(5-methyl-isoxazol-3-yl)-acetamide
CID 653597
N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2528581
2-{4-Ethyl-5-[4-(pyrrolidine-1-sulfonyl)-phenyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-N-(5-methyl-isoxazol-3-yl)-acetamide
CID 644820
2-{4-Cyclohexyl-5-[(4-fluoro-phenylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-N-(5-methyl-isoxazol-3-yl)-acetamide
CID 647946
N-(5-Methyl-isoxazol-3-yl)-2-(4-methyl-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 654193
N-(5-Methyl-isoxazol-3-yl)-2-{4-methyl-5-[4-(pyrrolidine-1-sulfonyl)-phenyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetamide
CID 655906
2-(4-Ethyl-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(5-methyl-isoxazol-3-yl)-acetamide
CID 855630
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 1373485
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2127143
2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2508890

Frequently Asked Questions

What is the IUPAC name of 2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The IUPAC name of 2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (CID 653987) is 2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.
What is the SMILES notation for 2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The canonical SMILES for 2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is COCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cc(C)on1.
What is the InChIKey of 2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The InChIKey is VAORILFRBQMIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3S/c1-13-10-15(22-26-13)19-17(24)12-27-18-21-20-16(23(18)8-9-25-2)11-14-6-4-3-5-7-14/h3-7,10H,8-9,11-12H2,1-2H3,(H,19,22,24).
What are the key properties of 2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 387.47 g/mol, XLogP of 2.54, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 653987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).