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

C14H16N4O3S — CID 697552

IUPACN-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-(2-nitrophenyl)acetamide
SMILESCC(C)Cc1nnc(NC(=O)Cc2ccccc2[N+](=O)[O-])s1
InChIInChI=1S/C14H16N4O3S/c1-9(2)7-13-16-17-14(22-13)15-12(19)8-10-5-3-4-6-11(10)18(20)21/h3-6,9H,7-8H2,1-2H3,(H,15,17,19)
InChIKeyNFGVUHXULLFBAF-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.83
Rot. Bonds6

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

N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-(2-nitrophenyl)acetamide (PubChem CID 697552) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-(2-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-(2-nitrophenyl)acetamide
PubChem CID697552
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC NameN-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-(2-nitrophenyl)acetamide
SMILESCC(C)Cc1nnc(NC(=O)Cc2ccccc2[N+](=O)[O-])s1
InChIInChI=1S/C14H16N4O3S/c1-9(2)7-13-16-17-14(22-13)15-12(19)8-10-5-3-4-6-11(10)18(20)21/h3-6,9H,7-8H2,1-2H3,(H,15,17,19)
InChIKeyNFGVUHXULLFBAF-UHFFFAOYSA-N
XLogP2.83
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-2-(4-nitrophenyl)acetamide
CID 897696
N-{5-[2-(3-nitrophenyl)vinyl]-1,3,4-thiadiazol-2-yl}acetamide
CID 5734843
N-(5-Isobutyl-[1,3,4]thiadiazol-2-yl)-4-nitro-benzamide
CID 684707
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
CID 777656
4-nitro-N-(5-tert-pentyl-1,3,4-thiadiazol-2-yl)benzamide
CID 842240
N-(5-isopropyl-1,3,4-thiadiazol-2-yl)-2-(2-nitrophenyl)acetamide
CID 897678
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
CID 898937
3-nitro-N-(5-tert-pentyl-1,3,4-thiadiazol-2-yl)benzamide
CID 1227834
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(4-nitrophenyl)acetamide
CID 1246384
4-nitro-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 2675834
N'-hydroxy-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]heptanediamide
CID 118716296

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-(2-nitrophenyl)acetamide?
The IUPAC name of N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-(2-nitrophenyl)acetamide (CID 697552) is N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-(2-nitrophenyl)acetamide.
What is the SMILES notation for N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-(2-nitrophenyl)acetamide?
The canonical SMILES for N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-(2-nitrophenyl)acetamide is CC(C)Cc1nnc(NC(=O)Cc2ccccc2[N+](=O)[O-])s1.
What is the InChIKey of N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-(2-nitrophenyl)acetamide?
The InChIKey is NFGVUHXULLFBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S/c1-9(2)7-13-16-17-14(22-13)15-12(19)8-10-5-3-4-6-11(10)18(20)21/h3-6,9H,7-8H2,1-2H3,(H,15,17,19).
What are the key properties of N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-(2-nitrophenyl)acetamide?
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-(2-nitrophenyl)acetamide has a molecular weight of 320.37 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-(2-nitrophenyl)acetamide is sourced from PubChem (CID 697552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).