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

C12H13N5O3S — CID 92659592

IUPACN-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NCCc2nnc(N)s2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O3S/c1-7-6-8(2-3-9(7)17(19)20)11(18)14-5-4-10-15-16-12(13)21-10/h2-3,6H,4-5H2,1H3,(H2,13,16)(H,14,18)
InChIKeyQURFQXHOVFEPTE-UHFFFAOYSA-N
MW307.34 g/mol
LogP1.31
Rot. Bonds5

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

N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3-methyl-4-nitrobenzamide (PubChem CID 92659592) has the molecular formula C12H13N5O3S and a molecular weight of 307.34 g/mol. Its IUPAC name is N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3-methyl-4-nitrobenzamide
PubChem CID92659592
Molecular FormulaC12H13N5O3S
Molecular Weight307.34 g/mol
Exact Mass307.07
IUPAC NameN-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NCCc2nnc(N)s2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O3S/c1-7-6-8(2-3-9(7)17(19)20)11(18)14-5-4-10-15-16-12(13)21-10/h2-3,6H,4-5H2,1H3,(H2,13,16)(H,14,18)
InChIKeyQURFQXHOVFEPTE-UHFFFAOYSA-N
XLogP1.31
TPSA124.04 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 ≤ 51.31
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

N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3,5-dinitrobenzamide
CID 92659476
N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-nitrobenzamide
CID 92659482
N-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]-3-methyl-4-nitrobenzamide
CID 82176467
3-methyl-4-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 1346453
N-(2-amino-2-methylpropyl)-3-methyl-4-nitrobenzamide;hydrochloride
CID 119628423
N-[2-(1-adamantyl)ethyl]-3-methyl-4-nitrobenzamide
CID 5219385
N-[2-(2,4-dichlorophenyl)ethyl]-3-methyl-4-nitrobenzamide
CID 2557905
2-[(3-methyl-4-nitrobenzoyl)amino]acetate
CID 2404866
N-(3-chlorobutyl)-3-methyl-4-nitrobenzamide
CID 114301822
N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-3,4-dimethoxybenzamide
CID 92659573
3-methyl-N-[2-(methylamino)propyl]-4-nitrobenzamide
CID 120832355
N-[3-(diethylamino)propyl]-3-methyl-4-nitrobenzamide
CID 2163235

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3-methyl-4-nitrobenzamide?
The IUPAC name of N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3-methyl-4-nitrobenzamide (CID 92659592) is N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3-methyl-4-nitrobenzamide is Cc1cc(C(=O)NCCc2nnc(N)s2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3-methyl-4-nitrobenzamide?
The InChIKey is QURFQXHOVFEPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3S/c1-7-6-8(2-3-9(7)17(19)20)11(18)14-5-4-10-15-16-12(13)21-10/h2-3,6H,4-5H2,1H3,(H2,13,16)(H,14,18).
What are the key properties of N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3-methyl-4-nitrobenzamide?
N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3-methyl-4-nitrobenzamide has a molecular weight of 307.34 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 92659592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).