4-amino-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-nitrobenzamide

C10H9N5O3S — CID 115661232

IUPAC4-amino-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-nitrobenzamide
SMILESCc1nsc(NC(=O)c2ccc(N)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C10H9N5O3S/c1-5-12-10(19-14-5)13-9(16)6-2-3-7(11)8(4-6)15(17)18/h2-4H,11H2,1H3,(H,12,13,14,16)
InChIKeyDIDOWZODMNFGQC-UHFFFAOYSA-N
MW279.28 g/mol
LogP1.59
Rot. Bonds3

About 4-amino-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-nitrobenzamide

4-amino-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-nitrobenzamide (PubChem CID 115661232) has the molecular formula C10H9N5O3S and a molecular weight of 279.28 g/mol. Its IUPAC name is 4-amino-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-amino-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-nitrobenzamide
PubChem CID115661232
Molecular FormulaC10H9N5O3S
Molecular Weight279.28 g/mol
Exact Mass279.04
IUPAC Name4-amino-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-nitrobenzamide
SMILESCc1nsc(NC(=O)c2ccc(N)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C10H9N5O3S/c1-5-12-10(19-14-5)13-9(16)6-2-3-7(11)8(4-6)15(17)18/h2-4H,11H2,1H3,(H,12,13,14,16)
InChIKeyDIDOWZODMNFGQC-UHFFFAOYSA-N
XLogP1.59
TPSA124.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-nitrobenzamide
CID 103712002
3-fluoro-N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-nitrobenzamide
CID 115661259
4-(ethylamino)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-nitrobenzamide
CID 115666689
4-amino-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide
CID 43004313
4-amino-N-(4-methyl-5-pyridin-2-yl-1,3-thiazol-2-yl)-3-nitrobenzamide
CID 31154743
4-amino-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 8747992
2,5-difluoro-N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-nitrobenzamide
CID 104705209
4-amino-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzamide
CID 29411788
4-amino-3-nitro-N-pyrimidin-5-ylbenzamide
CID 104862717
4-amino-N'-(4,6-dimethylpyrimidin-2-yl)-3-nitrobenzohydrazide
CID 26120620
4-(aminomethyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzamide
CID 104694500
ethyl 4-[(4-amino-3-nitrobenzoyl)amino]benzoate
CID 8885571

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-nitrobenzamide?
The IUPAC name of 4-amino-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-nitrobenzamide (CID 115661232) is 4-amino-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-nitrobenzamide.
What is the SMILES notation for 4-amino-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-nitrobenzamide?
The canonical SMILES for 4-amino-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-nitrobenzamide is Cc1nsc(NC(=O)c2ccc(N)c([N+](=O)[O-])c2)n1.
What is the InChIKey of 4-amino-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-nitrobenzamide?
The InChIKey is DIDOWZODMNFGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5O3S/c1-5-12-10(19-14-5)13-9(16)6-2-3-7(11)8(4-6)15(17)18/h2-4H,11H2,1H3,(H,12,13,14,16).
What are the key properties of 4-amino-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-nitrobenzamide?
4-amino-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-nitrobenzamide has a molecular weight of 279.28 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-nitrobenzamide is sourced from PubChem (CID 115661232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).