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

C12H12N4O4S — CID 1447022

IUPAC2-methoxy-N-methyl-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCOCC(=O)N(C)c1nnc(-c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C12H12N4O4S/c1-15(10(17)7-20-2)12-14-13-11(21-12)8-3-5-9(6-4-8)16(18)19/h3-6H,7H2,1-2H3
InChIKeyNKHXPGKAROASTC-UHFFFAOYSA-N
MW308.32 g/mol
LogP1.72
Rot. Bonds5

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

2-methoxy-N-methyl-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 1447022) has the molecular formula C12H12N4O4S and a molecular weight of 308.32 g/mol. Its IUPAC name is 2-methoxy-N-methyl-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-methoxy-N-methyl-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID1447022
Molecular FormulaC12H12N4O4S
Molecular Weight308.32 g/mol
Exact Mass308.06
IUPAC Name2-methoxy-N-methyl-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCOCC(=O)N(C)c1nnc(-c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C12H12N4O4S/c1-15(10(17)7-20-2)12-14-13-11(21-12)8-3-5-9(6-4-8)16(18)19/h3-6H,7H2,1-2H3
InChIKeyNKHXPGKAROASTC-UHFFFAOYSA-N
XLogP1.72
TPSA98.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(4-Nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 537952
N-[5-(4-Nitrophenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 546707
2,2-dimethyl-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 695205
N-(2-methoxyethyl)-5-(4-nitrophenyl)-1,3,4-thiadiazol-2-amine
CID 2064435
N-(2-methoxyethyl)-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 3230913
4-(5-(2-Nitrophenyl)-1,3,4-thiadiazole-2-yl)morpholine
CID 58148579
2-methoxy-N-methyl-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 1447020
N-(2-methoxyethyl)-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 3230912
N-[5-[3-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-methoxy-N-methylacetamide
CID 3231182
N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-methoxy-N-methylacetamide
CID 3231187
1,1-Dimethyl-3-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]urea
CID 24019884
2-(4-morpholinyl)-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 31275061

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-methyl-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-methoxy-N-methyl-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide (CID 1447022) is 2-methoxy-N-methyl-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-methoxy-N-methyl-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-methoxy-N-methyl-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide is COCC(=O)N(C)c1nnc(-c2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of 2-methoxy-N-methyl-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is NKHXPGKAROASTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4S/c1-15(10(17)7-20-2)12-14-13-11(21-12)8-3-5-9(6-4-8)16(18)19/h3-6H,7H2,1-2H3.
What are the key properties of 2-methoxy-N-methyl-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide?
2-methoxy-N-methyl-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 308.32 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-methyl-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 1447022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).