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

C13H14N4O4S — CID 3230913

IUPACN-(2-methoxyethyl)-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCOCCN(C(C)=O)c1nnc(-c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C13H14N4O4S/c1-9(18)16(7-8-21-2)13-15-14-12(22-13)10-3-5-11(6-4-10)17(19)20/h3-6H,7-8H2,1-2H3
InChIKeyVFHVVMDDXRYAAS-UHFFFAOYSA-N
MW322.35 g/mol
LogP2.11
Rot. Bonds6

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

N-(2-methoxyethyl)-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 3230913) has the molecular formula C13H14N4O4S and a molecular weight of 322.35 g/mol. Its IUPAC name is N-(2-methoxyethyl)-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID3230913
Molecular FormulaC13H14N4O4S
Molecular Weight322.35 g/mol
Exact Mass322.07
IUPAC NameN-(2-methoxyethyl)-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCOCCN(C(C)=O)c1nnc(-c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C13H14N4O4S/c1-9(18)16(7-8-21-2)13-15-14-12(22-13)10-3-5-11(6-4-10)17(19)20/h3-6H,7-8H2,1-2H3
InChIKeyVFHVVMDDXRYAAS-UHFFFAOYSA-N
XLogP2.11
TPSA98.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 52.11
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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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of N-(2-methoxyethyl)-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide (CID 3230913) is N-(2-methoxyethyl)-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for N-(2-methoxyethyl)-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for N-(2-methoxyethyl)-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide is COCCN(C(C)=O)c1nnc(-c2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of N-(2-methoxyethyl)-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is VFHVVMDDXRYAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4S/c1-9(18)16(7-8-21-2)13-15-14-12(22-13)10-3-5-11(6-4-10)17(19)20/h3-6H,7-8H2,1-2H3.
What are the key properties of N-(2-methoxyethyl)-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide?
N-(2-methoxyethyl)-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 322.35 g/mol, XLogP of 2.11, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 3230913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).