N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-(4-nitrophenyl)sulfanylacetamide

C17H14N4O3S2 — CID 16547326

IUPACN-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-(4-nitrophenyl)sulfanylacetamide
SMILESO=C(CSc1ccc([N+](=O)[O-])cc1)Nc1nnc(Cc2ccccc2)s1
InChIInChI=1S/C17H14N4O3S2/c22-15(11-25-14-8-6-13(7-9-14)21(23)24)18-17-20-19-16(26-17)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,20,22)
InChIKeyWGZKFUFSPLHRHF-UHFFFAOYSA-N
MW386.46 g/mol
LogP3.77
Rot. Bonds7

About N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-(4-nitrophenyl)sulfanylacetamide

N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-(4-nitrophenyl)sulfanylacetamide (PubChem CID 16547326) has the molecular formula C17H14N4O3S2 and a molecular weight of 386.46 g/mol. Its IUPAC name is N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-(4-nitrophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-(4-nitrophenyl)sulfanylacetamide
PubChem CID16547326
Molecular FormulaC17H14N4O3S2
Molecular Weight386.46 g/mol
Exact Mass386.05
IUPAC NameN-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-(4-nitrophenyl)sulfanylacetamide
SMILESO=C(CSc1ccc([N+](=O)[O-])cc1)Nc1nnc(Cc2ccccc2)s1
InChIInChI=1S/C17H14N4O3S2/c22-15(11-25-14-8-6-13(7-9-14)21(23)24)18-17-20-19-16(26-17)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,20,22)
InChIKeyWGZKFUFSPLHRHF-UHFFFAOYSA-N
XLogP3.77
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.77
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-(4-chlorophenyl)sulfanyl-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 4197981
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-phenylacetamide;ethane
CID 123768495
2-benzylsulfanyl-N-[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 40833710
N-(5-benzyl-1,3,4-thiadiazol-2-yl)propanamide
CID 794578
N-(4-nitrophenyl)-2-phenylsulfanylacetamide
CID 3879245
N-[4-(4-nitrophenyl)sulfanylphenyl]-2-phenylsulfanylacetamide
CID 1317844
2-(4-chlorophenyl)sulfanyl-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 4248743
(E)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 6024979
1-(4-methylphenyl)-3-[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 1320470
N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
CID 2296388
2-(4-nitrophenyl)sulfanyl-N-(3-phenylpropyl)acetamide
CID 26518310
2-(4-nitrophenyl)sulfanyl-N-(2-phenylpyrimidin-5-yl)acetamide
CID 134009233

Frequently Asked Questions

What is the IUPAC name of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-(4-nitrophenyl)sulfanylacetamide?
The IUPAC name of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-(4-nitrophenyl)sulfanylacetamide (CID 16547326) is N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-(4-nitrophenyl)sulfanylacetamide.
What is the SMILES notation for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-(4-nitrophenyl)sulfanylacetamide?
The canonical SMILES for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-(4-nitrophenyl)sulfanylacetamide is O=C(CSc1ccc([N+](=O)[O-])cc1)Nc1nnc(Cc2ccccc2)s1.
What is the InChIKey of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-(4-nitrophenyl)sulfanylacetamide?
The InChIKey is WGZKFUFSPLHRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3S2/c22-15(11-25-14-8-6-13(7-9-14)21(23)24)18-17-20-19-16(26-17)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,20,22).
What are the key properties of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-(4-nitrophenyl)sulfanylacetamide?
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-(4-nitrophenyl)sulfanylacetamide has a molecular weight of 386.46 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-(4-nitrophenyl)sulfanylacetamide is sourced from PubChem (CID 16547326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).