2-[[5-(6-hydroxy-5-methylcyclohexa-1,3-dien-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide

C17H14Cl3N3O3S — CID 163776909

IUPAC2-[[5-(6-hydroxy-5-methylcyclohexa-1,3-dien-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
SMILESCC1C=CC=C(c2nnc(SCC(=O)Nc3c(Cl)cc(Cl)cc3Cl)o2)C1O
InChIInChI=1S/C17H14Cl3N3O3S/c1-8-3-2-4-10(15(8)25)16-22-23-17(26-16)27-7-13(24)21-14-11(19)5-9(18)6-12(14)20/h2-6,8,15,25H,7H2,1H3,(H,21,24)
InChIKeyMLGMIUXUESWPJP-UHFFFAOYSA-N
MW446.74 g/mol
LogP4.71
Rot. Bonds5

About 2-[[5-(6-hydroxy-5-methylcyclohexa-1,3-dien-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide

2-[[5-(6-hydroxy-5-methylcyclohexa-1,3-dien-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide (PubChem CID 163776909) has the molecular formula C17H14Cl3N3O3S and a molecular weight of 446.74 g/mol. Its IUPAC name is 2-[[5-(6-hydroxy-5-methylcyclohexa-1,3-dien-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(6-hydroxy-5-methylcyclohexa-1,3-dien-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
PubChem CID163776909
Molecular FormulaC17H14Cl3N3O3S
Molecular Weight446.74 g/mol
Exact Mass444.98
IUPAC Name2-[[5-(6-hydroxy-5-methylcyclohexa-1,3-dien-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
SMILESCC1C=CC=C(c2nnc(SCC(=O)Nc3c(Cl)cc(Cl)cc3Cl)o2)C1O
InChIInChI=1S/C17H14Cl3N3O3S/c1-8-3-2-4-10(15(8)25)16-22-23-17(26-16)27-7-13(24)21-14-11(19)5-9(18)6-12(14)20/h2-6,8,15,25H,7H2,1H3,(H,21,24)
InChIKeyMLGMIUXUESWPJP-UHFFFAOYSA-N
XLogP4.71
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.74
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 4254101
N-(2,4,6-trichlorophenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 2524171
2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 5139665
N-(2-chloro-4,6-dimethylphenyl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7562608
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
CID 78762696
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,6-difluorophenyl)acetamide
CID 7533871
N-(4-chloro-2-fluorophenyl)-2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9211542
2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(2,4,6-trichlorophenyl)acetamide
CID 35987244
N-(3,5-dichlorophenyl)-2-[[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1114728
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 4234258
3-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,6-dichlorophenyl)propanamide
CID 55483019
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 1124859

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(6-hydroxy-5-methylcyclohexa-1,3-dien-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide?
The IUPAC name of 2-[[5-(6-hydroxy-5-methylcyclohexa-1,3-dien-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide (CID 163776909) is 2-[[5-(6-hydroxy-5-methylcyclohexa-1,3-dien-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide.
What is the SMILES notation for 2-[[5-(6-hydroxy-5-methylcyclohexa-1,3-dien-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide?
The canonical SMILES for 2-[[5-(6-hydroxy-5-methylcyclohexa-1,3-dien-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide is CC1C=CC=C(c2nnc(SCC(=O)Nc3c(Cl)cc(Cl)cc3Cl)o2)C1O.
What is the InChIKey of 2-[[5-(6-hydroxy-5-methylcyclohexa-1,3-dien-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide?
The InChIKey is MLGMIUXUESWPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl3N3O3S/c1-8-3-2-4-10(15(8)25)16-22-23-17(26-16)27-7-13(24)21-14-11(19)5-9(18)6-12(14)20/h2-6,8,15,25H,7H2,1H3,(H,21,24).
What are the key properties of 2-[[5-(6-hydroxy-5-methylcyclohexa-1,3-dien-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide?
2-[[5-(6-hydroxy-5-methylcyclohexa-1,3-dien-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide has a molecular weight of 446.74 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(6-hydroxy-5-methylcyclohexa-1,3-dien-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide is sourced from PubChem (CID 163776909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).