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

C11H10N6O5S — CID 92659476

IUPACN-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3,5-dinitrobenzamide
SMILESNc1nnc(CCNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)s1
InChIInChI=1S/C11H10N6O5S/c12-11-15-14-9(23-11)1-2-13-10(18)6-3-7(16(19)20)5-8(4-6)17(21)22/h3-5H,1-2H2,(H2,12,15)(H,13,18)
InChIKeyWYJMSHGTOYKHHO-UHFFFAOYSA-N
MW338.31 g/mol
LogP0.91
Rot. Bonds6

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

N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3,5-dinitrobenzamide (PubChem CID 92659476) has the molecular formula C11H10N6O5S and a molecular weight of 338.31 g/mol. Its IUPAC name is N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3,5-dinitrobenzamide
PubChem CID92659476
Molecular FormulaC11H10N6O5S
Molecular Weight338.31 g/mol
Exact Mass338.04
IUPAC NameN-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3,5-dinitrobenzamide
SMILESNc1nnc(CCNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)s1
InChIInChI=1S/C11H10N6O5S/c12-11-15-14-9(23-11)1-2-13-10(18)6-3-7(16(19)20)5-8(4-6)17(21)22/h3-5H,1-2H2,(H2,12,15)(H,13,18)
InChIKeyWYJMSHGTOYKHHO-UHFFFAOYSA-N
XLogP0.91
TPSA167.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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]-2-nitrobenzamide
CID 92659482
N-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide
CID 4600343
N-[5-[2-[(2-chlorobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-3,5-dinitrobenzamide
CID 17193084
N-[3-[(3,5-dinitrobenzoyl)amino]propyl]-3,5-dinitrobenzamide
CID 4148153
N-[8-[(3,5-dinitrobenzoyl)amino]octyl]-3,5-dinitrobenzamide
CID 4596200
N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]benzamide
CID 46785995
3,5-dinitro-N-[2-(2H-triazol-4-yl)ethyl]benzamide
CID 88839893
N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-3,4-dichlorobenzamide
CID 92659568
N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3-(3-hydroxy-3-methylbutyl)benzamide
CID 70747598
3-methyl-N-[2-(methylamino)ethyl]-5-nitrobenzamide
CID 112701278
2-chloro-N-[2-[5-[(3-nitrobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide
CID 17193080

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3,5-dinitrobenzamide?
The IUPAC name of N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3,5-dinitrobenzamide (CID 92659476) is N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3,5-dinitrobenzamide is Nc1nnc(CCNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)s1.
What is the InChIKey of N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3,5-dinitrobenzamide?
The InChIKey is WYJMSHGTOYKHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N6O5S/c12-11-15-14-9(23-11)1-2-13-10(18)6-3-7(16(19)20)5-8(4-6)17(21)22/h3-5H,1-2H2,(H2,12,15)(H,13,18).
What are the key properties of N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3,5-dinitrobenzamide?
N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3,5-dinitrobenzamide has a molecular weight of 338.31 g/mol, XLogP of 0.91, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 92659476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).