2-[5-[(2-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide

C21H18N4O3S2 — CID 126173985

IUPAC2-[5-[(2-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
SMILESCc1ccccc1OCc1nn(CC(=O)Nc2nc(-c3ccccc3)cs2)c(=S)o1
InChIInChI=1S/C21H18N4O3S2/c1-14-7-5-6-10-17(14)27-12-19-24-25(21(29)28-19)11-18(26)23-20-22-16(13-30-20)15-8-3-2-4-9-15/h2-10,13H,11-12H2,1H3,(H,22,23,26)
InChIKeyJKFLXUAQRNFISJ-UHFFFAOYSA-N
MW438.53 g/mol
LogP4.86
Rot. Bonds7

About 2-[5-[(2-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide

2-[5-[(2-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide (PubChem CID 126173985) has the molecular formula C21H18N4O3S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 2-[5-[(2-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[5-[(2-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
PubChem CID126173985
Molecular FormulaC21H18N4O3S2
Molecular Weight438.53 g/mol
Exact Mass438.08
IUPAC Name2-[5-[(2-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
SMILESCc1ccccc1OCc1nn(CC(=O)Nc2nc(-c3ccccc3)cs2)c(=S)o1
InChIInChI=1S/C21H18N4O3S2/c1-14-7-5-6-10-17(14)27-12-19-24-25(21(29)28-19)11-18(26)23-20-22-16(13-30-20)15-8-3-2-4-9-15/h2-10,13H,11-12H2,1H3,(H,22,23,26)
InChIKeyJKFLXUAQRNFISJ-UHFFFAOYSA-N
XLogP4.86
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[5-[(4-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 126164211
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[5-(phenoxymethyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide
CID 126165227
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[5-[(3-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide
CID 126157731
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-[5-(phenoxymethyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide
CID 126178383
N-(4-bromo-2-methylphenyl)-2-[5-[(2-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide
CID 126181899
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[2-sulfanylidene-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,3,4-oxadiazol-3-yl]acetamide
CID 126174779
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[5-[(2-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 126162453
2-(3,5-dimethylpyrazol-1-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 800348
N-(4-hydroxy-3-nitrophenyl)-2-[5-[(2-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide
CID 126177735
2-(2-methylphenoxy)-N-[4-(4-propylphenyl)-1,3-thiazol-2-yl]acetamide
CID 7918619
N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-2-(2-methylphenoxy)acetamide
CID 19173189
N-[4-(2-ethoxyphenyl)-1,3-thiazol-2-yl]-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 55896488

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[5-[(2-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide (CID 126173985) is 2-[5-[(2-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[5-[(2-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[5-[(2-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide is Cc1ccccc1OCc1nn(CC(=O)Nc2nc(-c3ccccc3)cs2)c(=S)o1.
What is the InChIKey of 2-[5-[(2-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
The InChIKey is JKFLXUAQRNFISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S2/c1-14-7-5-6-10-17(14)27-12-19-24-25(21(29)28-19)11-18(26)23-20-22-16(13-30-20)15-8-3-2-4-9-15/h2-10,13H,11-12H2,1H3,(H,22,23,26).
What are the key properties of 2-[5-[(2-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
2-[5-[(2-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 438.53 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 126173985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).