4-nitro-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide

C14H16N4O3S — CID 2675834

IUPAC4-nitro-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCC(CC)c1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C14H16N4O3S/c1-3-9(4-2)13-16-17-14(22-13)15-12(19)10-5-7-11(8-6-10)18(20)21/h5-9H,3-4H2,1-2H3,(H,15,17,19)
InChIKeyKKOUQURCPPYAKT-UHFFFAOYSA-N
MW320.37 g/mol
LogP3.60
Rot. Bonds6

About 4-nitro-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide

4-nitro-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 2675834) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is 4-nitro-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-nitro-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID2675834
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC Name4-nitro-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCC(CC)c1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C14H16N4O3S/c1-3-9(4-2)13-16-17-14(22-13)15-12(19)10-5-7-11(8-6-10)18(20)21/h5-9H,3-4H2,1-2H3,(H,15,17,19)
InChIKeyKKOUQURCPPYAKT-UHFFFAOYSA-N
XLogP3.60
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 ≤ 53.60
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 4-nitro-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 4-nitro-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide (CID 2675834) is 4-nitro-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 4-nitro-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 4-nitro-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide is CCC(CC)c1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of 4-nitro-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is KKOUQURCPPYAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S/c1-3-9(4-2)13-16-17-14(22-13)15-12(19)10-5-7-11(8-6-10)18(20)21/h5-9H,3-4H2,1-2H3,(H,15,17,19).
What are the key properties of 4-nitro-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide?
4-nitro-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 320.37 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 2675834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).