N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-6-(trifluoromethyl)pyridine-3-carboxamide

C16H11F3N4OS2 — CID 33166888

IUPACN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESO=C(Nc1nnc(SCc2ccccc2)s1)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C16H11F3N4OS2/c17-16(18,19)12-7-6-11(8-20-12)13(24)21-14-22-23-15(26-14)25-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,21,22,24)
InChIKeyQDPHCKOECHUDPG-UHFFFAOYSA-N
MW396.42 g/mol
LogP4.50
Rot. Bonds5

About N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-6-(trifluoromethyl)pyridine-3-carboxamide

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 33166888) has the molecular formula C16H11F3N4OS2 and a molecular weight of 396.42 g/mol. Its IUPAC name is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID33166888
Molecular FormulaC16H11F3N4OS2
Molecular Weight396.42 g/mol
Exact Mass396.03
IUPAC NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESO=C(Nc1nnc(SCc2ccccc2)s1)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C16H11F3N4OS2/c17-16(18,19)12-7-6-11(8-20-12)13(24)21-14-22-23-15(26-14)25-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,21,22,24)
InChIKeyQDPHCKOECHUDPG-UHFFFAOYSA-N
XLogP4.50
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-6-(trifluoromethyl)pyridine-3-carboxamide 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-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 8800607
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-propan-2-ylbenzamide
CID 26175383
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(2-phenylsulfanylethoxy)benzamide
CID 100582559
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-propoxybenzamide
CID 26175377
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-bromobenzamide
CID 7742213
2-phenyl-N-[5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 4577274
N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
CID 46937369
4-chloro-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 44957610
4-bromo-N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 44957881
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2,2-dimethylpropanamide
CID 3591785
methyl 3-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoate
CID 55755780
3,4-dimethyl-N-[5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3319569

Frequently Asked Questions

What is the IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-6-(trifluoromethyl)pyridine-3-carboxamide (CID 33166888) is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-6-(trifluoromethyl)pyridine-3-carboxamide is O=C(Nc1nnc(SCc2ccccc2)s1)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is QDPHCKOECHUDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N4OS2/c17-16(18,19)12-7-6-11(8-20-12)13(24)21-14-22-23-15(26-14)25-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,21,22,24).
What are the key properties of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-6-(trifluoromethyl)pyridine-3-carboxamide?
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 396.42 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 33166888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).