N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-fluoro-3-nitrobenzamide

C13H13FN4O3S — CID 67040350

IUPACN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-fluoro-3-nitrobenzamide
SMILESCC(C)(C)c1nnc(NC(=O)c2ccc(F)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C13H13FN4O3S/c1-13(2,3)11-16-17-12(22-11)15-10(19)7-4-5-8(14)9(6-7)18(20)21/h4-6H,1-3H3,(H,15,17,19)
InChIKeyFEDUHTRKTZRSNP-UHFFFAOYSA-N
MW324.34 g/mol
LogP3.14
Rot. Bonds3

About N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-fluoro-3-nitrobenzamide

N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-fluoro-3-nitrobenzamide (PubChem CID 67040350) has the molecular formula C13H13FN4O3S and a molecular weight of 324.34 g/mol. Its IUPAC name is N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-fluoro-3-nitrobenzamide.

Molecular Properties

Compound NameN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-fluoro-3-nitrobenzamide
PubChem CID67040350
Molecular FormulaC13H13FN4O3S
Molecular Weight324.34 g/mol
Exact Mass324.07
IUPAC NameN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-fluoro-3-nitrobenzamide
SMILESCC(C)(C)c1nnc(NC(=O)c2ccc(F)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C13H13FN4O3S/c1-13(2,3)11-16-17-12(22-11)15-10(19)7-4-5-8(14)9(6-7)18(20)21/h4-6H,1-3H3,(H,15,17,19)
InChIKeyFEDUHTRKTZRSNP-UHFFFAOYSA-N
XLogP3.14
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.14
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

4-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)benzene-1,4-dicarboxamide
CID 55978390
4-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-nitrobenzamide
CID 106180498
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3,5-dimethylbenzamide
CID 47148519
4-fluoro-N-(4-methyl-1H-pyrazol-5-yl)-3-nitrobenzamide
CID 112691335
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 45269218
4-methylsulfanyl-3-nitro-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 24506362
3-nitro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethyl)benzamide
CID 90462721
3-benzamido-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)benzamide
CID 4563108
N-(2,3-dihydroxy-2-methylpropyl)-4-fluoro-3-nitrobenzamide
CID 66170434
4-fluoro-3-nitro-N-sulfanylbenzamide
CID 142948721
N-(3,5-dichlorophenyl)-4-fluoro-3-nitrobenzamide
CID 43215672
2-ethyl-2-[(4-fluoro-3-nitrobenzoyl)amino]butanoic acid
CID 79814161

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-fluoro-3-nitrobenzamide?
The IUPAC name of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-fluoro-3-nitrobenzamide (CID 67040350) is N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-fluoro-3-nitrobenzamide.
What is the SMILES notation for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-fluoro-3-nitrobenzamide?
The canonical SMILES for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-fluoro-3-nitrobenzamide is CC(C)(C)c1nnc(NC(=O)c2ccc(F)c([N+](=O)[O-])c2)s1.
What is the InChIKey of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-fluoro-3-nitrobenzamide?
The InChIKey is FEDUHTRKTZRSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O3S/c1-13(2,3)11-16-17-12(22-11)15-10(19)7-4-5-8(14)9(6-7)18(20)21/h4-6H,1-3H3,(H,15,17,19).
What are the key properties of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-fluoro-3-nitrobenzamide?
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-fluoro-3-nitrobenzamide has a molecular weight of 324.34 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-fluoro-3-nitrobenzamide is sourced from PubChem (CID 67040350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).