N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-ethoxy-5-methoxy-2-nitrobenzamide

C19H18N4O5S — CID 18203888

IUPACN-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-ethoxy-5-methoxy-2-nitrobenzamide
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)Nc2nnc(Cc3ccccc3)s2)cc1OC
InChIInChI=1S/C19H18N4O5S/c1-3-28-16-11-14(23(25)26)13(10-15(16)27-2)18(24)20-19-22-21-17(29-19)9-12-7-5-4-6-8-12/h4-8,10-11H,3,9H2,1-2H3,(H,20,22,24)
InChIKeyCGGUUHNSFULMEJ-UHFFFAOYSA-N
MW414.44 g/mol
LogP3.70
Rot. Bonds8

About N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-ethoxy-5-methoxy-2-nitrobenzamide

N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-ethoxy-5-methoxy-2-nitrobenzamide (PubChem CID 18203888) has the molecular formula C19H18N4O5S and a molecular weight of 414.44 g/mol. Its IUPAC name is N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-ethoxy-5-methoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-ethoxy-5-methoxy-2-nitrobenzamide
PubChem CID18203888
Molecular FormulaC19H18N4O5S
Molecular Weight414.44 g/mol
Exact Mass414.10
IUPAC NameN-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-ethoxy-5-methoxy-2-nitrobenzamide
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)Nc2nnc(Cc3ccccc3)s2)cc1OC
InChIInChI=1S/C19H18N4O5S/c1-3-28-16-11-14(23(25)26)13(10-15(16)27-2)18(24)20-19-22-21-17(29-19)9-12-7-5-4-6-8-12/h4-8,10-11H,3,9H2,1-2H3,(H,20,22,24)
InChIKeyCGGUUHNSFULMEJ-UHFFFAOYSA-N
XLogP3.70
TPSA116.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

5-ethoxy-4-methoxy-2-nitro-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 34049444
N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-4,5-dimethoxy-2-nitrobenzamide
CID 108744292
2-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-5-methyl-4-phenylthiophene-3-carboxamide
CID 55572450
N-(2-benzyl-5-methylpyrazol-3-yl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 55551943
4-ethoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methoxy-2-nitrobenzamide
CID 8928038
4-ethoxy-5-methoxy-N-(4-methyl-1,3-thiazol-2-yl)-2-nitrobenzamide
CID 18203866
N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide
CID 1326597
N-(1-benzyl-3-tert-butylpyrazol-5-yl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 55555243
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethoxypyridine-3-carboxamide
CID 162638617
4-ethoxy-5-methoxy-2-nitro-N-(1-phenylethyl)benzamide
CID 51217068
N-(3,4-dichlorophenyl)-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 26719659
N-[2-(benzylsulfamoyl)ethyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 55795890

Frequently Asked Questions

What is the IUPAC name of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-ethoxy-5-methoxy-2-nitrobenzamide?
The IUPAC name of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-ethoxy-5-methoxy-2-nitrobenzamide (CID 18203888) is N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-ethoxy-5-methoxy-2-nitrobenzamide.
What is the SMILES notation for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-ethoxy-5-methoxy-2-nitrobenzamide?
The canonical SMILES for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-ethoxy-5-methoxy-2-nitrobenzamide is CCOc1cc([N+](=O)[O-])c(C(=O)Nc2nnc(Cc3ccccc3)s2)cc1OC.
What is the InChIKey of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-ethoxy-5-methoxy-2-nitrobenzamide?
The InChIKey is CGGUUHNSFULMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O5S/c1-3-28-16-11-14(23(25)26)13(10-15(16)27-2)18(24)20-19-22-21-17(29-19)9-12-7-5-4-6-8-12/h4-8,10-11H,3,9H2,1-2H3,(H,20,22,24).
What are the key properties of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-ethoxy-5-methoxy-2-nitrobenzamide?
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-ethoxy-5-methoxy-2-nitrobenzamide has a molecular weight of 414.44 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-ethoxy-5-methoxy-2-nitrobenzamide is sourced from PubChem (CID 18203888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).