N-[[1-[4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3,5-difluorophenyl]triazol-4-yl]methyl]ethanethioamide

C23H23F2N5S — CID 143096410

IUPACN-[[1-[4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3,5-difluorophenyl]triazol-4-yl]methyl]ethanethioamide
SMILESCC(=S)NCc1cn(-c2cc(F)c(C3=CCN(Cc4ccccc4)CC3)c(F)c2)nn1
InChIInChI=1S/C23H23F2N5S/c1-16(31)26-13-19-15-30(28-27-19)20-11-21(24)23(22(25)12-20)18-7-9-29(10-8-18)14-17-5-3-2-4-6-17/h2-7,11-12,15H,8-10,13-14H2,1H3,(H,26,31)
InChIKeyFSVJSXSDUQTLFJ-UHFFFAOYSA-N
MW439.54 g/mol
LogP4.27
Rot. Bonds6

About N-[[1-[4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3,5-difluorophenyl]triazol-4-yl]methyl]ethanethioamide

N-[[1-[4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3,5-difluorophenyl]triazol-4-yl]methyl]ethanethioamide (PubChem CID 143096410) has the molecular formula C23H23F2N5S and a molecular weight of 439.54 g/mol. Its IUPAC name is N-[[1-[4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3,5-difluorophenyl]triazol-4-yl]methyl]ethanethioamide.

Molecular Properties

Compound NameN-[[1-[4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3,5-difluorophenyl]triazol-4-yl]methyl]ethanethioamide
PubChem CID143096410
Molecular FormulaC23H23F2N5S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC NameN-[[1-[4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3,5-difluorophenyl]triazol-4-yl]methyl]ethanethioamide
SMILESCC(=S)NCc1cn(-c2cc(F)c(C3=CCN(Cc4ccccc4)CC3)c(F)c2)nn1
InChIInChI=1S/C23H23F2N5S/c1-16(31)26-13-19-15-30(28-27-19)20-11-21(24)23(22(25)12-20)18-7-9-29(10-8-18)14-17-5-3-2-4-6-17/h2-7,11-12,15H,8-10,13-14H2,1H3,(H,26,31)
InChIKeyFSVJSXSDUQTLFJ-UHFFFAOYSA-N
XLogP4.27
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(3-fluoro-4-thiomorpholin-4-ylphenyl)triazol-4-yl]methyl]ethanethioamide
CID 20810185
N-[[1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]triazol-4-yl]methyl]ethanethioamide
CID 20810186
[1-[4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]triazol-4-yl]methylcarbamothioic S-acid
CID 143096357
O-methyl N-[[1-[4-[1-[(2S)-2,3-dihydroxypropanoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate
CID 143096401
2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-1H-benzimidazole
CID 749986
1-benzyl-4-(2-fluoro-4-methoxyphenyl)-3,6-dihydro-2H-pyridine
CID 67065996
1-[4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3,5-difluoroanilino]-3-(1,2-oxazol-3-yloxy)propan-2-ol
CID 10275062
1-benzyl-4-thiophen-2-yl-3,6-dihydro-2H-pyridine
CID 59628497
1-amino-3-[(1-phenyltriazol-4-yl)methyl]thiourea
CID 178054642
O-methyl N-[[1-[4-(3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate
CID 11360524
O-methyl N-[[1-(3,5-difluoro-4-piperazin-1-ylphenyl)triazol-4-yl]methyl]carbamothioate
CID 11314642
3-[4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]-2-(hydroxymethyl)-1,3-oxazolidine-2-carbaldehyde
CID 174428794

Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3,5-difluorophenyl]triazol-4-yl]methyl]ethanethioamide?
The IUPAC name of N-[[1-[4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3,5-difluorophenyl]triazol-4-yl]methyl]ethanethioamide (CID 143096410) is N-[[1-[4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3,5-difluorophenyl]triazol-4-yl]methyl]ethanethioamide.
What is the SMILES notation for N-[[1-[4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3,5-difluorophenyl]triazol-4-yl]methyl]ethanethioamide?
The canonical SMILES for N-[[1-[4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3,5-difluorophenyl]triazol-4-yl]methyl]ethanethioamide is CC(=S)NCc1cn(-c2cc(F)c(C3=CCN(Cc4ccccc4)CC3)c(F)c2)nn1.
What is the InChIKey of N-[[1-[4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3,5-difluorophenyl]triazol-4-yl]methyl]ethanethioamide?
The InChIKey is FSVJSXSDUQTLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N5S/c1-16(31)26-13-19-15-30(28-27-19)20-11-21(24)23(22(25)12-20)18-7-9-29(10-8-18)14-17-5-3-2-4-6-17/h2-7,11-12,15H,8-10,13-14H2,1H3,(H,26,31).
What are the key properties of N-[[1-[4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3,5-difluorophenyl]triazol-4-yl]methyl]ethanethioamide?
N-[[1-[4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3,5-difluorophenyl]triazol-4-yl]methyl]ethanethioamide has a molecular weight of 439.54 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3,5-difluorophenyl]triazol-4-yl]methyl]ethanethioamide is sourced from PubChem (CID 143096410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).