N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide

C14H16N4O3S — CID 777656

IUPACN-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
SMILESCC(C)(C)Cc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C14H16N4O3S/c1-14(2,3)8-11-16-17-13(22-11)15-12(19)9-4-6-10(7-5-9)18(20)21/h4-7H,8H2,1-3H3,(H,15,17,19)
InChIKeyGINHVMYHFYARMG-UHFFFAOYSA-N
MW320.37 g/mol
LogP3.29
Rot. Bonds4

About N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide

N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide (PubChem CID 777656) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
PubChem CID777656
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC NameN-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
SMILESCC(C)(C)Cc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C14H16N4O3S/c1-14(2,3)8-11-16-17-13(22-11)15-12(19)9-4-6-10(7-5-9)18(20)21/h4-7H,8H2,1-3H3,(H,15,17,19)
InChIKeyGINHVMYHFYARMG-UHFFFAOYSA-N
XLogP3.29
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 53.29
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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Frequently Asked Questions

What is the IUPAC name of N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide?
The IUPAC name of N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide (CID 777656) is N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide?
The canonical SMILES for N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide is CC(C)(C)Cc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide?
The InChIKey is GINHVMYHFYARMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S/c1-14(2,3)8-11-16-17-13(22-11)15-12(19)9-4-6-10(7-5-9)18(20)21/h4-7H,8H2,1-3H3,(H,15,17,19).
What are the key properties of N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide?
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide has a molecular weight of 320.37 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 777656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).