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

C13H14N4O3S — CID 684707

IUPACN-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
SMILESCC(C)Cc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C13H14N4O3S/c1-8(2)7-11-15-16-13(21-11)14-12(18)9-3-5-10(6-4-9)17(19)20/h3-6,8H,7H2,1-2H3,(H,14,16,18)
InChIKeyLKTPNEGKRNORMO-UHFFFAOYSA-N
MW306.35 g/mol
LogP2.90
Rot. Bonds5

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

N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide (PubChem CID 684707) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
PubChem CID684707
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC NameN-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
SMILESCC(C)Cc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C13H14N4O3S/c1-8(2)7-11-15-16-13(21-11)14-12(18)9-3-5-10(6-4-9)17(19)20/h3-6,8H,7H2,1-2H3,(H,14,16,18)
InChIKeyLKTPNEGKRNORMO-UHFFFAOYSA-N
XLogP2.90
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 ≤ 52.90
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-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide?
The IUPAC name of N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide (CID 684707) is N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide?
The canonical SMILES for N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide is CC(C)Cc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide?
The InChIKey is LKTPNEGKRNORMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-8(2)7-11-15-16-13(21-11)14-12(18)9-3-5-10(6-4-9)17(19)20/h3-6,8H,7H2,1-2H3,(H,14,16,18).
What are the key properties of N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide?
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide has a molecular weight of 306.35 g/mol, XLogP of 2.90, 5 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]-4-nitrobenzamide is sourced from PubChem (CID 684707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).