O-methyl N-[[1-[3,5-difluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]triazol-4-yl]methyl]carbamothioate

C17H20F2N6O3S — CID 11270246

IUPACO-methyl N-[[1-[3,5-difluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]triazol-4-yl]methyl]carbamothioate
SMILESCOC(=S)NCc1cn(-c2cc(F)c(N3CCN(C(=O)CO)CC3)c(F)c2)nn1
InChIInChI=1S/C17H20F2N6O3S/c1-28-17(29)20-8-11-9-25(22-21-11)12-6-13(18)16(14(19)7-12)24-4-2-23(3-5-24)15(27)10-26/h6-7,9,26H,2-5,8,10H2,1H3,(H,20,29)
InChIKeyIUBNKMPZUFGUKW-UHFFFAOYSA-N
MW426.45 g/mol
LogP0.21
Rot. Bonds5

About O-methyl N-[[1-[3,5-difluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]triazol-4-yl]methyl]carbamothioate

O-methyl N-[[1-[3,5-difluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]triazol-4-yl]methyl]carbamothioate (PubChem CID 11270246) has the molecular formula C17H20F2N6O3S and a molecular weight of 426.45 g/mol. Its IUPAC name is O-methyl N-[[1-[3,5-difluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]triazol-4-yl]methyl]carbamothioate.

Molecular Properties

Compound NameO-methyl N-[[1-[3,5-difluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]triazol-4-yl]methyl]carbamothioate
PubChem CID11270246
Molecular FormulaC17H20F2N6O3S
Molecular Weight426.45 g/mol
Exact Mass426.13
IUPAC NameO-methyl N-[[1-[3,5-difluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]triazol-4-yl]methyl]carbamothioate
SMILESCOC(=S)NCc1cn(-c2cc(F)c(N3CCN(C(=O)CO)CC3)c(F)c2)nn1
InChIInChI=1S/C17H20F2N6O3S/c1-28-17(29)20-8-11-9-25(22-21-11)12-6-13(18)16(14(19)7-12)24-4-2-23(3-5-24)15(27)10-26/h6-7,9,26H,2-5,8,10H2,1H3,(H,20,29)
InChIKeyIUBNKMPZUFGUKW-UHFFFAOYSA-N
XLogP0.21
TPSA95.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

O-methyl N-[[1-(3,5-difluoro-4-piperazin-1-ylphenyl)triazol-4-yl]methyl]carbamothioate
CID 11314642
O-amino N-[[1-[4-[4-(2-dimethoxyphosphorylacetyl)piperazin-1-yl]-3,5-difluorophenyl]triazol-4-yl]methyl]carbamothioate
CID 143096087
O-methyl N-[[1-[3,5-difluoro-4-(4-prop-2-ynylpiperazin-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate
CID 143096375
O-methyl N-[[1-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate
CID 11396422
N-[[1-[4-[4-[(2R)-2,3-dihydroxypropanoyl]piperazin-1-yl]-3,5-difluorophenyl]triazol-4-yl]methyl]acetamide
CID 143096388
O-methyl N-[[1-(3,5-difluoro-4-imidazol-1-ylphenyl)triazol-4-yl]methyl]carbamothioate
CID 11484897
N-[[1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]triazol-4-yl]methyl]ethanethioamide
CID 20810186
N-[[1-[4-[4-(4-ethenylbenzoyl)piperazin-1-yl]-3,5-difluorophenyl]triazol-4-yl]methyl]-2-oxoethanethioamide
CID 143096037
O-methyl N-[[1-[3,5-difluoro-4-(4-isocyanoimidazol-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate
CID 58758304
N-[[1-[3,5-difluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]triazol-4-yl]methyl]acetamide
CID 10215714
N-[[1-(3,5-difluoro-4-morpholin-4-ylphenyl)triazol-4-yl]methyl]-2-sulfanylacetamide
CID 87868299
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

Frequently Asked Questions

What is the IUPAC name of O-methyl N-[[1-[3,5-difluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]triazol-4-yl]methyl]carbamothioate?
The IUPAC name of O-methyl N-[[1-[3,5-difluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]triazol-4-yl]methyl]carbamothioate (CID 11270246) is O-methyl N-[[1-[3,5-difluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]triazol-4-yl]methyl]carbamothioate.
What is the SMILES notation for O-methyl N-[[1-[3,5-difluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]triazol-4-yl]methyl]carbamothioate?
The canonical SMILES for O-methyl N-[[1-[3,5-difluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]triazol-4-yl]methyl]carbamothioate is COC(=S)NCc1cn(-c2cc(F)c(N3CCN(C(=O)CO)CC3)c(F)c2)nn1.
What is the InChIKey of O-methyl N-[[1-[3,5-difluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]triazol-4-yl]methyl]carbamothioate?
The InChIKey is IUBNKMPZUFGUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N6O3S/c1-28-17(29)20-8-11-9-25(22-21-11)12-6-13(18)16(14(19)7-12)24-4-2-23(3-5-24)15(27)10-26/h6-7,9,26H,2-5,8,10H2,1H3,(H,20,29).
What are the key properties of O-methyl N-[[1-[3,5-difluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]triazol-4-yl]methyl]carbamothioate?
O-methyl N-[[1-[3,5-difluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]triazol-4-yl]methyl]carbamothioate has a molecular weight of 426.45 g/mol, XLogP of 0.21, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl N-[[1-[3,5-difluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]triazol-4-yl]methyl]carbamothioate is sourced from PubChem (CID 11270246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).