N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethyl)anilino]acetamide

C16H13F3N4OS3 — CID 56545352

IUPACN-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethyl)anilino]acetamide
SMILESO=C(CNc1cccc(C(F)(F)F)c1)Nc1nnc(SCc2cccs2)s1
InChIInChI=1S/C16H13F3N4OS3/c17-16(18,19)10-3-1-4-11(7-10)20-8-13(24)21-14-22-23-15(27-14)26-9-12-5-2-6-25-12/h1-7,20H,8-9H2,(H,21,22,24)
InChIKeyIXRHVDWONFGOHV-UHFFFAOYSA-N
MW430.50 g/mol
LogP4.96
Rot. Bonds7

About N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethyl)anilino]acetamide

N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethyl)anilino]acetamide (PubChem CID 56545352) has the molecular formula C16H13F3N4OS3 and a molecular weight of 430.50 g/mol. Its IUPAC name is N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethyl)anilino]acetamide.

Molecular Properties

Compound NameN-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethyl)anilino]acetamide
PubChem CID56545352
Molecular FormulaC16H13F3N4OS3
Molecular Weight430.50 g/mol
Exact Mass430.02
IUPAC NameN-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethyl)anilino]acetamide
SMILESO=C(CNc1cccc(C(F)(F)F)c1)Nc1nnc(SCc2cccs2)s1
InChIInChI=1S/C16H13F3N4OS3/c17-16(18,19)10-3-1-4-11(7-10)20-8-13(24)21-14-22-23-15(27-14)26-9-12-5-2-6-25-12/h1-7,20H,8-9H2,(H,21,22,24)
InChIKeyIXRHVDWONFGOHV-UHFFFAOYSA-N
XLogP4.96
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Analyze N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethyl)anilino]acetamide 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-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide
CID 40833739
N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 55461857
2-thiophen-2-yl-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 40827646
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethyl)anilino]acetamide
CID 56540384
N-(2-thiophen-2-ylethyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 16576651
2-(4-fluorophenyl)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 51199298
3-(3-methylphenyl)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 55455829
2-cyclopentyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 51199308
4-methyl-N-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 18561267
1-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 70088684
N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 51199300
N-[3-[[2-[3-(trifluoromethyl)anilino]acetyl]amino]phenyl]thiophene-2-carboxamide
CID 56538607

Frequently Asked Questions

What is the IUPAC name of N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethyl)anilino]acetamide?
The IUPAC name of N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethyl)anilino]acetamide (CID 56545352) is N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethyl)anilino]acetamide.
What is the SMILES notation for N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethyl)anilino]acetamide?
The canonical SMILES for N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethyl)anilino]acetamide is O=C(CNc1cccc(C(F)(F)F)c1)Nc1nnc(SCc2cccs2)s1.
What is the InChIKey of N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethyl)anilino]acetamide?
The InChIKey is IXRHVDWONFGOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4OS3/c17-16(18,19)10-3-1-4-11(7-10)20-8-13(24)21-14-22-23-15(27-14)26-9-12-5-2-6-25-12/h1-7,20H,8-9H2,(H,21,22,24).
What are the key properties of N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethyl)anilino]acetamide?
N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethyl)anilino]acetamide has a molecular weight of 430.50 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethyl)anilino]acetamide is sourced from PubChem (CID 56545352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).