N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(2-methyl-4-nitrophenoxy)acetamide

C13H14N4O5S — CID 1406712

IUPACN-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(2-methyl-4-nitrophenoxy)acetamide
SMILESCOCc1nnc(NC(=O)COc2ccc([N+](=O)[O-])cc2C)s1
InChIInChI=1S/C13H14N4O5S/c1-8-5-9(17(19)20)3-4-10(8)22-6-11(18)14-13-16-15-12(23-13)7-21-2/h3-5H,6-7H2,1-2H3,(H,14,16,18)
InChIKeyXXHLNQZIWRVRFW-UHFFFAOYSA-N
MW338.35 g/mol
LogP1.92
Rot. Bonds7

About N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(2-methyl-4-nitrophenoxy)acetamide

N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(2-methyl-4-nitrophenoxy)acetamide (PubChem CID 1406712) has the molecular formula C13H14N4O5S and a molecular weight of 338.35 g/mol. Its IUPAC name is N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(2-methyl-4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(2-methyl-4-nitrophenoxy)acetamide
PubChem CID1406712
Molecular FormulaC13H14N4O5S
Molecular Weight338.35 g/mol
Exact Mass338.07
IUPAC NameN-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(2-methyl-4-nitrophenoxy)acetamide
SMILESCOCc1nnc(NC(=O)COc2ccc([N+](=O)[O-])cc2C)s1
InChIInChI=1S/C13H14N4O5S/c1-8-5-9(17(19)20)3-4-10(8)22-6-11(18)14-13-16-15-12(23-13)7-21-2/h3-5H,6-7H2,1-2H3,(H,14,16,18)
InChIKeyXXHLNQZIWRVRFW-UHFFFAOYSA-N
XLogP1.92
TPSA116.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 51.92
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'}

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Related Compounds

N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-(2-methyl-4-nitrophenoxy)acetamide
CID 1406713
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-methyl-4-nitrophenoxy)acetamide
CID 2072579
2-(2-methyl-4-nitrophenoxy)-N-(2-methyl-4-nitrophenyl)acetamide
CID 19237188
2-(2-methyl-4-nitrophenoxy)-N-(4-nitrophenyl)acetamide
CID 19237183
2-(4-bromo-3-methylphenoxy)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 19178715
N-(2-methoxyethyl)-2-(2-methyl-4-nitrophenoxy)acetamide
CID 2072497
2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 19202995
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(4-methoxyphenoxy)acetamide
CID 733423
methyl 4-[[2-(2-methyl-4-nitrophenoxy)acetyl]amino]benzoate
CID 1406620
2-(2,4-dimethylphenoxy)-N-(2-methyl-4-nitrophenyl)acetamide
CID 3477288
N-(2,4-dimethylphenyl)-2-(2-methyl-4-nitrophenoxy)acetamide
CID 1406594
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(2-methyl-4-nitrophenoxy)acetamide
CID 1406701

Frequently Asked Questions

What is the IUPAC name of N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(2-methyl-4-nitrophenoxy)acetamide?
The IUPAC name of N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(2-methyl-4-nitrophenoxy)acetamide (CID 1406712) is N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(2-methyl-4-nitrophenoxy)acetamide.
What is the SMILES notation for N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(2-methyl-4-nitrophenoxy)acetamide?
The canonical SMILES for N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(2-methyl-4-nitrophenoxy)acetamide is COCc1nnc(NC(=O)COc2ccc([N+](=O)[O-])cc2C)s1.
What is the InChIKey of N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(2-methyl-4-nitrophenoxy)acetamide?
The InChIKey is XXHLNQZIWRVRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O5S/c1-8-5-9(17(19)20)3-4-10(8)22-6-11(18)14-13-16-15-12(23-13)7-21-2/h3-5H,6-7H2,1-2H3,(H,14,16,18).
What are the key properties of N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(2-methyl-4-nitrophenoxy)acetamide?
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(2-methyl-4-nitrophenoxy)acetamide has a molecular weight of 338.35 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(2-methyl-4-nitrophenoxy)acetamide is sourced from PubChem (CID 1406712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).