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

C12H13N5O3S — CID 115666689

IUPAC4-(ethylamino)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-nitrobenzamide
SMILESCCNc1ccc(C(=O)Nc2nc(C)ns2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O3S/c1-3-13-9-5-4-8(6-10(9)17(19)20)11(18)15-12-14-7(2)16-21-12/h4-6,13H,3H2,1-2H3,(H,14,15,16,18)
InChIKeyKHHDYWLJQDKLOY-UHFFFAOYSA-N
MW307.34 g/mol
LogP2.44
Rot. Bonds5

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

4-(ethylamino)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-nitrobenzamide (PubChem CID 115666689) has the molecular formula C12H13N5O3S and a molecular weight of 307.34 g/mol. Its IUPAC name is 4-(ethylamino)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-(ethylamino)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-nitrobenzamide
PubChem CID115666689
Molecular FormulaC12H13N5O3S
Molecular Weight307.34 g/mol
Exact Mass307.07
IUPAC Name4-(ethylamino)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-nitrobenzamide
SMILESCCNc1ccc(C(=O)Nc2nc(C)ns2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O3S/c1-3-13-9-5-4-8(6-10(9)17(19)20)11(18)15-12-14-7(2)16-21-12/h4-6,13H,3H2,1-2H3,(H,14,15,16,18)
InChIKeyKHHDYWLJQDKLOY-UHFFFAOYSA-N
XLogP2.44
TPSA110.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(ethylamino)-N-(4-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide
CID 26362764
4-amino-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-nitrobenzamide
CID 115661232
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)-3-nitro-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 32623814
N-(5-bromo-1,3-thiazol-2-yl)-4-(ethylamino)-3-nitrobenzamide
CID 62180552
4-(ethylamino)-N-naphthalen-2-yl-3-nitrobenzamide
CID 26087424
4-(ethylamino)-3-nitro-N-(1,3-thiazol-5-ylmethyl)benzamide
CID 104579379
2,5-difluoro-N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-nitrobenzamide
CID 104705209
4-(ethylamino)-N-(2-methylpentan-3-yl)-3-nitrobenzamide
CID 61465473
N-(1-adamantyl)-4-(ethylamino)-3-nitrobenzamide
CID 26910705
4-(ethylamino)-3-nitro-N-(thian-4-yl)benzamide
CID 115599746

Frequently Asked Questions

What is the IUPAC name of 4-(ethylamino)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-nitrobenzamide?
The IUPAC name of 4-(ethylamino)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-nitrobenzamide (CID 115666689) is 4-(ethylamino)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-nitrobenzamide.
What is the SMILES notation for 4-(ethylamino)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-nitrobenzamide?
The canonical SMILES for 4-(ethylamino)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-nitrobenzamide is CCNc1ccc(C(=O)Nc2nc(C)ns2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(ethylamino)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-nitrobenzamide?
The InChIKey is KHHDYWLJQDKLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3S/c1-3-13-9-5-4-8(6-10(9)17(19)20)11(18)15-12-14-7(2)16-21-12/h4-6,13H,3H2,1-2H3,(H,14,15,16,18).
What are the key properties of 4-(ethylamino)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-nitrobenzamide?
4-(ethylamino)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-nitrobenzamide has a molecular weight of 307.34 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylamino)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-nitrobenzamide is sourced from PubChem (CID 115666689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).