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

C11H11N5O3S — CID 92659482

IUPACN-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-nitrobenzamide
SMILESNc1nnc(CCNC(=O)c2ccccc2[N+](=O)[O-])s1
InChIInChI=1S/C11H11N5O3S/c12-11-15-14-9(20-11)5-6-13-10(17)7-3-1-2-4-8(7)16(18)19/h1-4H,5-6H2,(H2,12,15)(H,13,17)
InChIKeyHFKOTIHFQMAZDP-UHFFFAOYSA-N
MW293.31 g/mol
LogP1.00
Rot. Bonds5

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

N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-nitrobenzamide (PubChem CID 92659482) has the molecular formula C11H11N5O3S and a molecular weight of 293.31 g/mol. Its IUPAC name is N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-nitrobenzamide
PubChem CID92659482
Molecular FormulaC11H11N5O3S
Molecular Weight293.31 g/mol
Exact Mass293.06
IUPAC NameN-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-nitrobenzamide
SMILESNc1nnc(CCNC(=O)c2ccccc2[N+](=O)[O-])s1
InChIInChI=1S/C11H11N5O3S/c12-11-15-14-9(20-11)5-6-13-10(17)7-3-1-2-4-8(7)16(18)19/h1-4H,5-6H2,(H2,12,15)(H,13,17)
InChIKeyHFKOTIHFQMAZDP-UHFFFAOYSA-N
XLogP1.00
TPSA124.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 51.00
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-methyl-4-nitrobenzamide
CID 92659592
N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3,5-dinitrobenzamide
CID 92659476
N-[2-(5-bromothiophen-2-yl)ethyl]-2-nitrobenzamide
CID 26082247
2-amino-3-nitro-N-(2-pyridin-2-ylethyl)benzamide
CID 115677648
N-(2-naphthalen-1-ylethyl)-2-nitrobenzamide
CID 19805473
N-(3-chloropropyl)-2-nitrobenzamide
CID 3113440
N-(3-iodopropyl)-2-nitrobenzamide
CID 114504241
N-[2-(1H-imidazol-2-yl)ethyl]-2-nitrobenzamide
CID 115620304
N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-phenylquinoline-4-carboxamide
CID 92659633
N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]benzamide
CID 46785995
N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-2-methylbenzamide
CID 92660456
N-[2-(dimethylamino)ethyl]-2-nitrobenzamide
CID 15287848

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-nitrobenzamide?
The IUPAC name of N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-nitrobenzamide (CID 92659482) is N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-nitrobenzamide.
What is the SMILES notation for N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-nitrobenzamide?
The canonical SMILES for N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-nitrobenzamide is Nc1nnc(CCNC(=O)c2ccccc2[N+](=O)[O-])s1.
What is the InChIKey of N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-nitrobenzamide?
The InChIKey is HFKOTIHFQMAZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O3S/c12-11-15-14-9(20-11)5-6-13-10(17)7-3-1-2-4-8(7)16(18)19/h1-4H,5-6H2,(H2,12,15)(H,13,17).
What are the key properties of N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-nitrobenzamide?
N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-nitrobenzamide has a molecular weight of 293.31 g/mol, XLogP of 1.00, 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]-2-nitrobenzamide is sourced from PubChem (CID 92659482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).