N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide

C14H11F3N4O3S2 — CID 35770177

IUPACN-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
SMILESO=C(CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1nnc(C2CC2)s1
InChIInChI=1S/C14H11F3N4O3S2/c15-14(16,17)8-3-4-10(9(5-8)21(23)24)25-6-11(22)18-13-20-19-12(26-13)7-1-2-7/h3-5,7H,1-2,6H2,(H,18,20,22)
InChIKeyLILKUECTIXYQIM-UHFFFAOYSA-N
MW404.40 g/mol
LogP4.07
Rot. Bonds6

About N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide

N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide (PubChem CID 35770177) has the molecular formula C14H11F3N4O3S2 and a molecular weight of 404.40 g/mol. Its IUPAC name is N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
PubChem CID35770177
Molecular FormulaC14H11F3N4O3S2
Molecular Weight404.40 g/mol
Exact Mass404.02
IUPAC NameN-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
SMILESO=C(CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1nnc(C2CC2)s1
InChIInChI=1S/C14H11F3N4O3S2/c15-14(16,17)8-3-4-10(9(5-8)21(23)24)25-6-11(22)18-13-20-19-12(26-13)7-1-2-7/h3-5,7H,1-2,6H2,(H,18,20,22)
InChIKeyLILKUECTIXYQIM-UHFFFAOYSA-N
XLogP4.07
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 54.07
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'}

Analyze N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide 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-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(2-fluorophenyl)sulfanylacetamide
CID 30279767
N-(3,4-dimethylphenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 26593858
N-(3-nitrophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 26561922
2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-(4-sulfamoylphenyl)acetamide
CID 18161686
2-[5-[2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 6497750
N-(2-fluoro-4-methylphenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 26682778
2-chloro-4-[[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetyl]amino]benzamide
CID 55611009
2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 35864916
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 55359526
N-(1,3-benzothiazol-2-ylmethyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 38135569
N-hexyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 55342281
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 24665913

Frequently Asked Questions

What is the IUPAC name of N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?
The IUPAC name of N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide (CID 35770177) is N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide.
What is the SMILES notation for N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?
The canonical SMILES for N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide is O=C(CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1nnc(C2CC2)s1.
What is the InChIKey of N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?
The InChIKey is LILKUECTIXYQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N4O3S2/c15-14(16,17)8-3-4-10(9(5-8)21(23)24)25-6-11(22)18-13-20-19-12(26-13)7-1-2-7/h3-5,7H,1-2,6H2,(H,18,20,22).
What are the key properties of N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide has a molecular weight of 404.40 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide is sourced from PubChem (CID 35770177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).