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

C19H18N4O5S — CID 126165228

IUPACN-(2-methyl-4-nitrophenyl)-2-[5-[(4-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide
SMILESCc1ccc(OCc2nn(CC(=O)Nc3ccc([N+](=O)[O-])cc3C)c(=S)o2)cc1
InChIInChI=1S/C19H18N4O5S/c1-12-3-6-15(7-4-12)27-11-18-21-22(19(29)28-18)10-17(24)20-16-8-5-14(23(25)26)9-13(16)2/h3-9H,10-11H2,1-2H3,(H,20,24)
InChIKeyMCUQBZNWTRZAQZ-UHFFFAOYSA-N
MW414.44 g/mol
LogP3.95
Rot. Bonds7

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

N-(2-methyl-4-nitrophenyl)-2-[5-[(4-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide (PubChem CID 126165228) has the molecular formula C19H18N4O5S and a molecular weight of 414.44 g/mol. Its IUPAC name is N-(2-methyl-4-nitrophenyl)-2-[5-[(4-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide.

Molecular Properties

Compound NameN-(2-methyl-4-nitrophenyl)-2-[5-[(4-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide
PubChem CID126165228
Molecular FormulaC19H18N4O5S
Molecular Weight414.44 g/mol
Exact Mass414.10
IUPAC NameN-(2-methyl-4-nitrophenyl)-2-[5-[(4-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide
SMILESCc1ccc(OCc2nn(CC(=O)Nc3ccc([N+](=O)[O-])cc3C)c(=S)o2)cc1
InChIInChI=1S/C19H18N4O5S/c1-12-3-6-15(7-4-12)27-11-18-21-22(19(29)28-18)10-17(24)20-16-8-5-14(23(25)26)9-13(16)2/h3-9H,10-11H2,1-2H3,(H,20,24)
InChIKeyMCUQBZNWTRZAQZ-UHFFFAOYSA-N
XLogP3.95
TPSA112.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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-methylphenyl)acetamide
CID 126168566
N-(4-iodophenyl)-2-[5-[(4-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide
CID 126164686
N-(4-iodo-2-methylphenyl)-2-[2-sulfanylidene-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-1,3,4-oxadiazol-3-yl]acetamide
CID 126159413
N-(3-bromo-4-chlorophenyl)-2-[5-[(4-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide
CID 126176088
N-(4-bromo-2-methylphenyl)-2-[5-[(2-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide
CID 126181899
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-[5-(phenoxymethyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide
CID 126178383
2-[5-[(2,4-dichlorophenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-N-(2,5-dimethylphenyl)acetamide
CID 4752350
N-(2-methyl-4-nitrophenyl)-2-[[5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3138214
N-(4-hydroxy-3-nitrophenyl)-2-[5-[(2-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide
CID 126177735
N-(2-methyl-4-nitrophenyl)-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19521848
N-(2-methyl-5-nitrophenyl)-2-(4-methylphenoxy)acetamide
CID 695153
2-(4-ethylphenoxy)-N-(2-methyl-4-nitrophenyl)acetamide
CID 3389799

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-4-nitrophenyl)-2-[5-[(4-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide?
The IUPAC name of N-(2-methyl-4-nitrophenyl)-2-[5-[(4-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide (CID 126165228) is N-(2-methyl-4-nitrophenyl)-2-[5-[(4-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide.
What is the SMILES notation for N-(2-methyl-4-nitrophenyl)-2-[5-[(4-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide?
The canonical SMILES for N-(2-methyl-4-nitrophenyl)-2-[5-[(4-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide is Cc1ccc(OCc2nn(CC(=O)Nc3ccc([N+](=O)[O-])cc3C)c(=S)o2)cc1.
What is the InChIKey of N-(2-methyl-4-nitrophenyl)-2-[5-[(4-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide?
The InChIKey is MCUQBZNWTRZAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O5S/c1-12-3-6-15(7-4-12)27-11-18-21-22(19(29)28-18)10-17(24)20-16-8-5-14(23(25)26)9-13(16)2/h3-9H,10-11H2,1-2H3,(H,20,24).
What are the key properties of N-(2-methyl-4-nitrophenyl)-2-[5-[(4-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide?
N-(2-methyl-4-nitrophenyl)-2-[5-[(4-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide has a molecular weight of 414.44 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-4-nitrophenyl)-2-[5-[(4-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide is sourced from PubChem (CID 126165228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).