2,4-dinitro-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide

C12H11N5O5S — CID 3099815

IUPAC2,4-dinitro-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCCc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])s1
InChIInChI=1S/C12H11N5O5S/c1-2-3-10-14-15-12(23-10)13-11(18)8-5-4-7(16(19)20)6-9(8)17(21)22/h4-6H,2-3H2,1H3,(H,13,15,18)
InChIKeyCKRFZRDWKQYXKG-UHFFFAOYSA-N
MW337.32 g/mol
LogP2.56
Rot. Bonds6

About 2,4-dinitro-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide

2,4-dinitro-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 3099815) has the molecular formula C12H11N5O5S and a molecular weight of 337.32 g/mol. Its IUPAC name is 2,4-dinitro-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name2,4-dinitro-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID3099815
Molecular FormulaC12H11N5O5S
Molecular Weight337.32 g/mol
Exact Mass337.05
IUPAC Name2,4-dinitro-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCCc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])s1
InChIInChI=1S/C12H11N5O5S/c1-2-3-10-14-15-12(23-10)13-11(18)8-5-4-7(16(19)20)6-9(8)17(21)22/h4-6H,2-3H2,1H3,(H,13,15,18)
InChIKeyCKRFZRDWKQYXKG-UHFFFAOYSA-N
XLogP2.56
TPSA141.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.32
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2,4-dinitro-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-nitrophenyl)-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea
CID 3099816
2-amino-5-methyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 110485976
4-nitro-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide
CID 3099853
2,4-dimethyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 78792564
5-nitro-N-(5-pentyl-1,3,4-thiadiazol-2-yl)-1-benzothiophene-2-carboxamide
CID 30847514
2,4-difluoro-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 9109760
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 30584271
4-chloro-N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
CID 17319926
2-(4-nitrophenyl)sulfanyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide
CID 55360911
2,3,4-trifluoro-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 108808572
N-(6-chloro-1,3-benzothiazol-2-yl)-2,4-dinitrobenzamide
CID 2337296
2-chloro-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
CID 17193122

Frequently Asked Questions

What is the IUPAC name of 2,4-dinitro-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 2,4-dinitro-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide (CID 3099815) is 2,4-dinitro-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 2,4-dinitro-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 2,4-dinitro-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide is CCCc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])s1.
What is the InChIKey of 2,4-dinitro-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is CKRFZRDWKQYXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O5S/c1-2-3-10-14-15-12(23-10)13-11(18)8-5-4-7(16(19)20)6-9(8)17(21)22/h4-6H,2-3H2,1H3,(H,13,15,18).
What are the key properties of 2,4-dinitro-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide?
2,4-dinitro-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 337.32 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinitro-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 3099815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).