N-(thiophen-2-ylmethyl)-2-[3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]pyridine-3-carboxamide

C21H19F3N2OS2 — CID 46908823

IUPACN-(thiophen-2-ylmethyl)-2-[3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]pyridine-3-carboxamide
SMILESO=C(NCc1cccs1)c1cccnc1CCCSc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H19F3N2OS2/c22-21(23,24)15-5-1-6-16(13-15)28-12-4-9-19-18(8-2-10-25-19)20(27)26-14-17-7-3-11-29-17/h1-3,5-8,10-11,13H,4,9,12,14H2,(H,26,27)
InChIKeyFJZAZDHVKPQPKB-UHFFFAOYSA-N
MW436.52 g/mol
LogP5.82
Rot. Bonds8

About N-(thiophen-2-ylmethyl)-2-[3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]pyridine-3-carboxamide

N-(thiophen-2-ylmethyl)-2-[3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]pyridine-3-carboxamide (PubChem CID 46908823) has the molecular formula C21H19F3N2OS2 and a molecular weight of 436.52 g/mol. Its IUPAC name is N-(thiophen-2-ylmethyl)-2-[3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(thiophen-2-ylmethyl)-2-[3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]pyridine-3-carboxamide
PubChem CID46908823
Molecular FormulaC21H19F3N2OS2
Molecular Weight436.52 g/mol
Exact Mass436.09
IUPAC NameN-(thiophen-2-ylmethyl)-2-[3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]pyridine-3-carboxamide
SMILESO=C(NCc1cccs1)c1cccnc1CCCSc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H19F3N2OS2/c22-21(23,24)15-5-1-6-16(13-15)28-12-4-9-19-18(8-2-10-25-19)20(27)26-14-17-7-3-11-29-17/h1-3,5-8,10-11,13H,4,9,12,14H2,(H,26,27)
InChIKeyFJZAZDHVKPQPKB-UHFFFAOYSA-N
XLogP5.82
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.52
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-(thiophen-2-ylmethyl)-2-[3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]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

[2-[3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]-3-pyridinyl] N-(thiophen-2-ylmethyl)carbamate
CID 67133640
3-(thiophen-2-ylmethylcarbamoyl)pyridine-2-carboxylic acid
CID 3237026
2-[2-(benzenesulfinyl)ethylsulfanyl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
CID 68727895
methyl 4-[3-(trifluoromethyl)phenyl]sulfanylbutanoate
CID 43378316
2-(ethylamino)-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
CID 62165958
N-(thiophen-2-ylmethyl)-2-[2-[[5-(2,2,2-trifluoroethyl)-2-pyridinyl]sulfonyl]ethylsulfanyl]pyridine-3-carboxamide
CID 68944878
2-phenoxy-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
CID 35138227
2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
CID 68728428
N-(4-thiophen-2-ylbutyl)-3-(trifluoromethyl)benzamide
CID 174746651
N-(thiophen-2-ylmethyl)-N'-[3-(trifluoromethyl)phenyl]butanediamide
CID 5035064
2-[2-(benzenesulfonyl)ethylsulfanyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
CID 25222085
2-(thiophen-2-ylmethylsulfanyl)-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 24533628

Frequently Asked Questions

What is the IUPAC name of N-(thiophen-2-ylmethyl)-2-[3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]pyridine-3-carboxamide?
The IUPAC name of N-(thiophen-2-ylmethyl)-2-[3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]pyridine-3-carboxamide (CID 46908823) is N-(thiophen-2-ylmethyl)-2-[3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]pyridine-3-carboxamide.
What is the SMILES notation for N-(thiophen-2-ylmethyl)-2-[3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]pyridine-3-carboxamide?
The canonical SMILES for N-(thiophen-2-ylmethyl)-2-[3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]pyridine-3-carboxamide is O=C(NCc1cccs1)c1cccnc1CCCSc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-(thiophen-2-ylmethyl)-2-[3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]pyridine-3-carboxamide?
The InChIKey is FJZAZDHVKPQPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2OS2/c22-21(23,24)15-5-1-6-16(13-15)28-12-4-9-19-18(8-2-10-25-19)20(27)26-14-17-7-3-11-29-17/h1-3,5-8,10-11,13H,4,9,12,14H2,(H,26,27).
What are the key properties of N-(thiophen-2-ylmethyl)-2-[3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]pyridine-3-carboxamide?
N-(thiophen-2-ylmethyl)-2-[3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]pyridine-3-carboxamide has a molecular weight of 436.52 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(thiophen-2-ylmethyl)-2-[3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]pyridine-3-carboxamide is sourced from PubChem (CID 46908823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).