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

C18H16N4O4S — CID 1326597

IUPACN-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide
SMILESCOc1ccc(Cc2nnc(NC(=O)c3cccc([N+](=O)[O-])c3C)s2)cc1
InChIInChI=1S/C18H16N4O4S/c1-11-14(4-3-5-15(11)22(24)25)17(23)19-18-21-20-16(27-18)10-12-6-8-13(26-2)9-7-12/h3-9H,10H2,1-2H3,(H,19,21,23)
InChIKeyFIYHJBMFYFESMN-UHFFFAOYSA-N
MW384.42 g/mol
LogP3.61
Rot. Bonds6

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

N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide (PubChem CID 1326597) has the molecular formula C18H16N4O4S and a molecular weight of 384.42 g/mol. Its IUPAC name is N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide
PubChem CID1326597
Molecular FormulaC18H16N4O4S
Molecular Weight384.42 g/mol
Exact Mass384.09
IUPAC NameN-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide
SMILESCOc1ccc(Cc2nnc(NC(=O)c3cccc([N+](=O)[O-])c3C)s2)cc1
InChIInChI=1S/C18H16N4O4S/c1-11-14(4-3-5-15(11)22(24)25)17(23)19-18-21-20-16(27-18)10-12-6-8-13(26-2)9-7-12/h3-9H,10H2,1-2H3,(H,19,21,23)
InChIKeyFIYHJBMFYFESMN-UHFFFAOYSA-N
XLogP3.61
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 53.61
H-Bond Donors ≤ 51
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

2,6-dichloro-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1303432
3,5-dimethoxy-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1077808
4-chloro-N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
CID 17319926
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(methylamino)-3-nitrobenzamide
CID 104773220
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 18203888
N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-(2-nitrophenyl)acetamide
CID 17320302
3-benzamido-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride
CID 163329002
N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
CID 19172987
2-(4-methoxyphenoxy)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 1394635
2-methyl-3-nitro-N-(1,3-thiazol-2-yl)benzamide;hydrobromide
CID 162319898
4-acetamido-5-chloro-2-methoxy-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17257164
N-[5-[2-[(3-methoxybenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-2-methyl-3,5-dinitrobenzamide
CID 17193420

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide (CID 1326597) is N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide is COc1ccc(Cc2nnc(NC(=O)c3cccc([N+](=O)[O-])c3C)s2)cc1.
What is the InChIKey of N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide?
The InChIKey is FIYHJBMFYFESMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4S/c1-11-14(4-3-5-15(11)22(24)25)17(23)19-18-21-20-16(27-18)10-12-6-8-13(26-2)9-7-12/h3-9H,10H2,1-2H3,(H,19,21,23).
What are the key properties of N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide?
N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide has a molecular weight of 384.42 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 1326597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).