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

C14H16N4O3S — CID 1227834

IUPACN-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
SMILESCCC(C)(C)c1nnc(NC(=O)c2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C14H16N4O3S/c1-4-14(2,3)12-16-17-13(22-12)15-11(19)9-6-5-7-10(8-9)18(20)21/h5-8H,4H2,1-3H3,(H,15,17,19)
InChIKeyORVJNLHVHJVTNR-UHFFFAOYSA-N
MW320.37 g/mol
LogP3.39
Rot. Bonds5

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

N-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide (PubChem CID 1227834) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is N-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
PubChem CID1227834
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC NameN-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
SMILESCCC(C)(C)c1nnc(NC(=O)c2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C14H16N4O3S/c1-4-14(2,3)12-16-17-13(22-12)15-11(19)9-6-5-7-10(8-9)18(20)21/h5-8H,4H2,1-3H3,(H,15,17,19)
InChIKeyORVJNLHVHJVTNR-UHFFFAOYSA-N
XLogP3.39
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 53.39
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-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide?
The IUPAC name of N-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide (CID 1227834) is N-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide?
The canonical SMILES for N-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide is CCC(C)(C)c1nnc(NC(=O)c2cccc([N+](=O)[O-])c2)s1.
What is the InChIKey of N-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide?
The InChIKey is ORVJNLHVHJVTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S/c1-4-14(2,3)12-16-17-13(22-12)15-11(19)9-6-5-7-10(8-9)18(20)21/h5-8H,4H2,1-3H3,(H,15,17,19).
What are the key properties of N-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide?
N-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide has a molecular weight of 320.37 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 1227834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).