2-(2-nitrophenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide

C13H14N4O3S — CID 897678

IUPAC2-(2-nitrophenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCC(C)c1nnc(NC(=O)Cc2ccccc2[N+](=O)[O-])s1
InChIInChI=1S/C13H14N4O3S/c1-8(2)12-15-16-13(21-12)14-11(18)7-9-5-3-4-6-10(9)17(19)20/h3-6,8H,7H2,1-2H3,(H,14,16,18)
InChIKeyGREMSRSBFWREKV-UHFFFAOYSA-N
MW306.35 g/mol
LogP2.75
Rot. Bonds5

About 2-(2-nitrophenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide

2-(2-nitrophenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 897678) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is 2-(2-nitrophenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(2-nitrophenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID897678
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Name2-(2-nitrophenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCC(C)c1nnc(NC(=O)Cc2ccccc2[N+](=O)[O-])s1
InChIInChI=1S/C13H14N4O3S/c1-8(2)12-15-16-13(21-12)14-11(18)7-9-5-3-4-6-10(9)17(19)20/h3-6,8H,7H2,1-2H3,(H,14,16,18)
InChIKeyGREMSRSBFWREKV-UHFFFAOYSA-N
XLogP2.75
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 52.75
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
N-(5-isobutyl-1,3,4-thiadiazol-2-yl)-2-(2-nitrophenyl)acetamide
CID 697552
4-nitro-N-(5-tert-pentyl-1,3,4-thiadiazol-2-yl)benzamide
CID 842240
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 2-(2-nitrophenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-(2-nitrophenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide (CID 897678) is 2-(2-nitrophenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-(2-nitrophenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-(2-nitrophenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide is CC(C)c1nnc(NC(=O)Cc2ccccc2[N+](=O)[O-])s1.
What is the InChIKey of 2-(2-nitrophenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is GREMSRSBFWREKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-8(2)12-15-16-13(21-12)14-11(18)7-9-5-3-4-6-10(9)17(19)20/h3-6,8H,7H2,1-2H3,(H,14,16,18).
What are the key properties of 2-(2-nitrophenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide?
2-(2-nitrophenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 306.35 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrophenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 897678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).