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

C12H13N5O3S — CID 82176467

IUPACN-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)Nc2nnc(CCN)s2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O3S/c1-7-6-8(2-3-9(7)17(19)20)11(18)14-12-16-15-10(21-12)4-5-13/h2-3,6H,4-5,13H2,1H3,(H,14,16,18)
InChIKeyJUFPWULSLZMZAZ-UHFFFAOYSA-N
MW307.34 g/mol
LogP1.51
Rot. Bonds5

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

N-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]-3-methyl-4-nitrobenzamide (PubChem CID 82176467) has the molecular formula C12H13N5O3S and a molecular weight of 307.34 g/mol. Its IUPAC name is N-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]-3-methyl-4-nitrobenzamide
PubChem CID82176467
Molecular FormulaC12H13N5O3S
Molecular Weight307.34 g/mol
Exact Mass307.07
IUPAC NameN-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)Nc2nnc(CCN)s2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O3S/c1-7-6-8(2-3-9(7)17(19)20)11(18)14-12-16-15-10(21-12)4-5-13/h2-3,6H,4-5,13H2,1H3,(H,14,16,18)
InChIKeyJUFPWULSLZMZAZ-UHFFFAOYSA-N
XLogP1.51
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 ≤ 51.51
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'}

Analyze N-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]-3-methyl-4-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3-methyl-4-nitrobenzamide
CID 92659592
ethyl 2-[[5-[(3-methyl-4-nitrobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 26176156
3-methyl-4-nitro-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 8003929
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methoxy-3-nitrobenzamide
CID 708650
4-methoxy-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
CID 17193270
3,4-dimethyl-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3884704
N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide
CID 19195269
3-nitro-N-(5-pentyl-1,3,4-thiadiazol-2-yl)-4-pyrrolidin-1-ylbenzamide
CID 26209848
N-(5-amino-2-fluorophenyl)-3-methyl-4-nitrobenzamide
CID 43600154
4-nitro-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide
CID 3099853
N-(6-chloropyridazin-3-yl)-3-methyl-4-nitrobenzamide
CID 115608624
2-(4-methoxyanilino)-5-[(3-methyl-4-nitrobenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 46896538

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]-3-methyl-4-nitrobenzamide?
The IUPAC name of N-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]-3-methyl-4-nitrobenzamide (CID 82176467) is N-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]-3-methyl-4-nitrobenzamide is Cc1cc(C(=O)Nc2nnc(CCN)s2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]-3-methyl-4-nitrobenzamide?
The InChIKey is JUFPWULSLZMZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3S/c1-7-6-8(2-3-9(7)17(19)20)11(18)14-12-16-15-10(21-12)4-5-13/h2-3,6H,4-5,13H2,1H3,(H,14,16,18).
What are the key properties of N-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]-3-methyl-4-nitrobenzamide?
N-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]-3-methyl-4-nitrobenzamide has a molecular weight of 307.34 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 82176467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).