N-[[1-[4-[4-(4-ethenylbenzoyl)piperazin-1-yl]-3,5-difluorophenyl]triazol-4-yl]methyl]-2-oxoethanethioamide

C24H22F2N6O2S — CID 143096037

IUPACN-[[1-[4-[4-(4-ethenylbenzoyl)piperazin-1-yl]-3,5-difluorophenyl]triazol-4-yl]methyl]-2-oxoethanethioamide
SMILESC=Cc1ccc(C(=O)N2CCN(c3c(F)cc(-n4cc(CNC(=S)C=O)nn4)cc3F)CC2)cc1
InChIInChI=1S/C24H22F2N6O2S/c1-2-16-3-5-17(6-4-16)24(34)31-9-7-30(8-10-31)23-20(25)11-19(12-21(23)26)32-14-18(28-29-32)13-27-22(35)15-33/h2-6,11-12,14-15H,1,7-10,13H2,(H,27,35)
InChIKeyVNWJUABZDMAGAP-UHFFFAOYSA-N
MW496.54 g/mol
LogP2.77
Rot. Bonds7

About N-[[1-[4-[4-(4-ethenylbenzoyl)piperazin-1-yl]-3,5-difluorophenyl]triazol-4-yl]methyl]-2-oxoethanethioamide

N-[[1-[4-[4-(4-ethenylbenzoyl)piperazin-1-yl]-3,5-difluorophenyl]triazol-4-yl]methyl]-2-oxoethanethioamide (PubChem CID 143096037) has the molecular formula C24H22F2N6O2S and a molecular weight of 496.54 g/mol. Its IUPAC name is N-[[1-[4-[4-(4-ethenylbenzoyl)piperazin-1-yl]-3,5-difluorophenyl]triazol-4-yl]methyl]-2-oxoethanethioamide.

Molecular Properties

Compound NameN-[[1-[4-[4-(4-ethenylbenzoyl)piperazin-1-yl]-3,5-difluorophenyl]triazol-4-yl]methyl]-2-oxoethanethioamide
PubChem CID143096037
Molecular FormulaC24H22F2N6O2S
Molecular Weight496.54 g/mol
Exact Mass496.15
IUPAC NameN-[[1-[4-[4-(4-ethenylbenzoyl)piperazin-1-yl]-3,5-difluorophenyl]triazol-4-yl]methyl]-2-oxoethanethioamide
SMILESC=Cc1ccc(C(=O)N2CCN(c3c(F)cc(-n4cc(CNC(=S)C=O)nn4)cc3F)CC2)cc1
InChIInChI=1S/C24H22F2N6O2S/c1-2-16-3-5-17(6-4-16)24(34)31-9-7-30(8-10-31)23-20(25)11-19(12-21(23)26)32-14-18(28-29-32)13-27-22(35)15-33/h2-6,11-12,14-15H,1,7-10,13H2,(H,27,35)
InChIKeyVNWJUABZDMAGAP-UHFFFAOYSA-N
XLogP2.77
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

O-methyl N-[[1-[3,5-difluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]triazol-4-yl]methyl]carbamothioate
CID 11270246
N-[[1-[4-[4-[(2R)-2,3-dihydroxypropanoyl]piperazin-1-yl]-3,5-difluorophenyl]triazol-4-yl]methyl]acetamide
CID 143096388
O-amino N-[[1-[4-[4-(2-dimethoxyphosphorylacetyl)piperazin-1-yl]-3,5-difluorophenyl]triazol-4-yl]methyl]carbamothioate
CID 143096087
N-[[1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]triazol-4-yl]methyl]ethanethioamide
CID 20810186
N-[[1-[3,5-difluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]triazol-4-yl]methyl]acetamide
CID 10215714
O-methyl N-[[1-(3,5-difluoro-4-piperazin-1-ylphenyl)triazol-4-yl]methyl]carbamothioate
CID 11314642
N-[[1-(3,5-difluoro-4-morpholin-4-ylphenyl)triazol-4-yl]methyl]-2-sulfanylacetamide
CID 87868299
O-methyl N-[[1-[3,5-difluoro-4-(4-prop-2-ynylpiperazin-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate
CID 143096375
1-[4-(4-ethenylbenzoyl)piperazin-1-yl]propan-1-one
CID 20722123
[1-(3,5-difluoro-4-morpholin-4-ylphenyl)triazol-4-yl]methanol
CID 10236452
O-methyl N-[[1-(3,5-difluoro-4-imidazol-1-ylphenyl)triazol-4-yl]methyl]carbamothioate
CID 11484897
O-methyl N-[[1-[3,5-difluoro-4-(4-isocyanoimidazol-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate
CID 58758304

Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-[4-(4-ethenylbenzoyl)piperazin-1-yl]-3,5-difluorophenyl]triazol-4-yl]methyl]-2-oxoethanethioamide?
The IUPAC name of N-[[1-[4-[4-(4-ethenylbenzoyl)piperazin-1-yl]-3,5-difluorophenyl]triazol-4-yl]methyl]-2-oxoethanethioamide (CID 143096037) is N-[[1-[4-[4-(4-ethenylbenzoyl)piperazin-1-yl]-3,5-difluorophenyl]triazol-4-yl]methyl]-2-oxoethanethioamide.
What is the SMILES notation for N-[[1-[4-[4-(4-ethenylbenzoyl)piperazin-1-yl]-3,5-difluorophenyl]triazol-4-yl]methyl]-2-oxoethanethioamide?
The canonical SMILES for N-[[1-[4-[4-(4-ethenylbenzoyl)piperazin-1-yl]-3,5-difluorophenyl]triazol-4-yl]methyl]-2-oxoethanethioamide is C=Cc1ccc(C(=O)N2CCN(c3c(F)cc(-n4cc(CNC(=S)C=O)nn4)cc3F)CC2)cc1.
What is the InChIKey of N-[[1-[4-[4-(4-ethenylbenzoyl)piperazin-1-yl]-3,5-difluorophenyl]triazol-4-yl]methyl]-2-oxoethanethioamide?
The InChIKey is VNWJUABZDMAGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N6O2S/c1-2-16-3-5-17(6-4-16)24(34)31-9-7-30(8-10-31)23-20(25)11-19(12-21(23)26)32-14-18(28-29-32)13-27-22(35)15-33/h2-6,11-12,14-15H,1,7-10,13H2,(H,27,35).
What are the key properties of N-[[1-[4-[4-(4-ethenylbenzoyl)piperazin-1-yl]-3,5-difluorophenyl]triazol-4-yl]methyl]-2-oxoethanethioamide?
N-[[1-[4-[4-(4-ethenylbenzoyl)piperazin-1-yl]-3,5-difluorophenyl]triazol-4-yl]methyl]-2-oxoethanethioamide has a molecular weight of 496.54 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[4-[4-(4-ethenylbenzoyl)piperazin-1-yl]-3,5-difluorophenyl]triazol-4-yl]methyl]-2-oxoethanethioamide is sourced from PubChem (CID 143096037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).