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

C18H16ClN5O3S — CID 26881272

IUPAC4-[(2-chlorophenyl)methylamino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzamide
SMILESCCc1nnc(NC(=O)c2ccc(NCc3ccccc3Cl)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C18H16ClN5O3S/c1-2-16-22-23-18(28-16)21-17(25)11-7-8-14(15(9-11)24(26)27)20-10-12-5-3-4-6-13(12)19/h3-9,20H,2,10H2,1H3,(H,21,23,25)
InChIKeyATMGPYQAZLCKAA-UHFFFAOYSA-N
MW417.88 g/mol
LogP4.53
Rot. Bonds7

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

4-[(2-chlorophenyl)methylamino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzamide (PubChem CID 26881272) has the molecular formula C18H16ClN5O3S and a molecular weight of 417.88 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methylamino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-[(2-chlorophenyl)methylamino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzamide
PubChem CID26881272
Molecular FormulaC18H16ClN5O3S
Molecular Weight417.88 g/mol
Exact Mass417.07
IUPAC Name4-[(2-chlorophenyl)methylamino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzamide
SMILESCCc1nnc(NC(=O)c2ccc(NCc3ccccc3Cl)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C18H16ClN5O3S/c1-2-16-22-23-18(28-16)21-17(25)11-7-8-14(15(9-11)24(26)27)20-10-12-5-3-4-6-13(12)19/h3-9,20H,2,10H2,1H3,(H,21,23,25)
InChIKeyATMGPYQAZLCKAA-UHFFFAOYSA-N
XLogP4.53
TPSA110.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.88
LogP ≤ 54.53
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 4-[(2-chlorophenyl)methylamino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-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

4-[(2-chlorophenyl)methylamino]-N-(4-methylphenyl)-3-nitrobenzamide
CID 4676214
4-[(2-chlorophenyl)methylamino]-3-nitrobenzoate
CID 7062960
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methoxy-3-nitrobenzamide
CID 708650
4-[(2-chlorophenyl)methylamino]-N-(3-methoxyphenyl)-3-nitrobenzamide
CID 23857410
4-[(2-chlorophenyl)methylamino]-N-(1-cyclopropylethyl)-3-nitrobenzamide
CID 55385214
N'-[4-[(2-chlorophenyl)methylamino]-3-nitrobenzoyl]pyridine-3-carbohydrazide
CID 35150034
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide
CID 7551438
4-(ethylamino)-3-nitro-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 32623814
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 78803465
4-[(2-chlorophenyl)methylamino]-N-(2-morpholin-4-ylphenyl)-3-nitrobenzamide
CID 5092379
4-[(2-chlorophenyl)methylamino]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide
CID 56577359
N-(1-aminopropan-2-yl)-4-[(2-chlorophenyl)methylamino]-N-methyl-3-nitrobenzamide;hydrochloride
CID 119583080

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methylamino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzamide?
The IUPAC name of 4-[(2-chlorophenyl)methylamino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzamide (CID 26881272) is 4-[(2-chlorophenyl)methylamino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzamide.
What is the SMILES notation for 4-[(2-chlorophenyl)methylamino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzamide?
The canonical SMILES for 4-[(2-chlorophenyl)methylamino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzamide is CCc1nnc(NC(=O)c2ccc(NCc3ccccc3Cl)c([N+](=O)[O-])c2)s1.
What is the InChIKey of 4-[(2-chlorophenyl)methylamino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzamide?
The InChIKey is ATMGPYQAZLCKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O3S/c1-2-16-22-23-18(28-16)21-17(25)11-7-8-14(15(9-11)24(26)27)20-10-12-5-3-4-6-13(12)19/h3-9,20H,2,10H2,1H3,(H,21,23,25).
What are the key properties of 4-[(2-chlorophenyl)methylamino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzamide?
4-[(2-chlorophenyl)methylamino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzamide has a molecular weight of 417.88 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)methylamino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzamide is sourced from PubChem (CID 26881272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).