O-amino N-[[1-[4-[4-(2-dimethoxyphosphorylacetyl)piperazin-1-yl]-3,5-difluorophenyl]triazol-4-yl]methyl]carbamothioate

C18H24F2N7O5PS — CID 143096087

IUPACO-amino N-[[1-[4-[4-(2-dimethoxyphosphorylacetyl)piperazin-1-yl]-3,5-difluorophenyl]triazol-4-yl]methyl]carbamothioate
SMILESCOP(=O)(CC(=O)N1CCN(c2c(F)cc(-n3cc(CNC(=S)ON)nn3)cc2F)CC1)OC
InChIInChI=1S/C18H24F2N7O5PS/c1-30-33(29,31-2)11-16(28)25-3-5-26(6-4-25)17-14(19)7-13(8-15(17)20)27-10-12(23-24-27)9-22-18(34)32-21/h7-8,10H,3-6,9,11,21H2,1-2H3,(H,22,34)
InChIKeyTXGHUZBOWWWXEC-UHFFFAOYSA-N
MW519.47 g/mol
LogP0.94
Rot. Bonds8

About O-amino N-[[1-[4-[4-(2-dimethoxyphosphorylacetyl)piperazin-1-yl]-3,5-difluorophenyl]triazol-4-yl]methyl]carbamothioate

O-amino N-[[1-[4-[4-(2-dimethoxyphosphorylacetyl)piperazin-1-yl]-3,5-difluorophenyl]triazol-4-yl]methyl]carbamothioate (PubChem CID 143096087) has the molecular formula C18H24F2N7O5PS and a molecular weight of 519.47 g/mol. Its IUPAC name is O-amino N-[[1-[4-[4-(2-dimethoxyphosphorylacetyl)piperazin-1-yl]-3,5-difluorophenyl]triazol-4-yl]methyl]carbamothioate.

Molecular Properties

Compound NameO-amino N-[[1-[4-[4-(2-dimethoxyphosphorylacetyl)piperazin-1-yl]-3,5-difluorophenyl]triazol-4-yl]methyl]carbamothioate
PubChem CID143096087
Molecular FormulaC18H24F2N7O5PS
Molecular Weight519.47 g/mol
Exact Mass519.13
IUPAC NameO-amino N-[[1-[4-[4-(2-dimethoxyphosphorylacetyl)piperazin-1-yl]-3,5-difluorophenyl]triazol-4-yl]methyl]carbamothioate
SMILESCOP(=O)(CC(=O)N1CCN(c2c(F)cc(-n3cc(CNC(=S)ON)nn3)cc2F)CC1)OC
InChIInChI=1S/C18H24F2N7O5PS/c1-30-33(29,31-2)11-16(28)25-3-5-26(6-4-25)17-14(19)7-13(8-15(17)20)27-10-12(23-24-27)9-22-18(34)32-21/h7-8,10H,3-6,9,11,21H2,1-2H3,(H,22,34)
InChIKeyTXGHUZBOWWWXEC-UHFFFAOYSA-N
XLogP0.94
TPSA137.07 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.47
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze O-amino N-[[1-[4-[4-(2-dimethoxyphosphorylacetyl)piperazin-1-yl]-3,5-difluorophenyl]triazol-4-yl]methyl]carbamothioate 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

O-methyl N-[[1-[3,5-difluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]triazol-4-yl]methyl]carbamothioate
CID 11270246
O-methyl N-[[1-(3,5-difluoro-4-piperazin-1-ylphenyl)triazol-4-yl]methyl]carbamothioate
CID 11314642
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
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
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-(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
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-amino N-[[1-[4-[4-(2-dimethoxyphosphorylacetyl)piperazin-1-yl]-3,5-difluorophenyl]triazol-4-yl]methyl]carbamothioate?
The IUPAC name of O-amino N-[[1-[4-[4-(2-dimethoxyphosphorylacetyl)piperazin-1-yl]-3,5-difluorophenyl]triazol-4-yl]methyl]carbamothioate (CID 143096087) is O-amino N-[[1-[4-[4-(2-dimethoxyphosphorylacetyl)piperazin-1-yl]-3,5-difluorophenyl]triazol-4-yl]methyl]carbamothioate.
What is the SMILES notation for O-amino N-[[1-[4-[4-(2-dimethoxyphosphorylacetyl)piperazin-1-yl]-3,5-difluorophenyl]triazol-4-yl]methyl]carbamothioate?
The canonical SMILES for O-amino N-[[1-[4-[4-(2-dimethoxyphosphorylacetyl)piperazin-1-yl]-3,5-difluorophenyl]triazol-4-yl]methyl]carbamothioate is COP(=O)(CC(=O)N1CCN(c2c(F)cc(-n3cc(CNC(=S)ON)nn3)cc2F)CC1)OC.
What is the InChIKey of O-amino N-[[1-[4-[4-(2-dimethoxyphosphorylacetyl)piperazin-1-yl]-3,5-difluorophenyl]triazol-4-yl]methyl]carbamothioate?
The InChIKey is TXGHUZBOWWWXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2N7O5PS/c1-30-33(29,31-2)11-16(28)25-3-5-26(6-4-25)17-14(19)7-13(8-15(17)20)27-10-12(23-24-27)9-22-18(34)32-21/h7-8,10H,3-6,9,11,21H2,1-2H3,(H,22,34).
What are the key properties of O-amino N-[[1-[4-[4-(2-dimethoxyphosphorylacetyl)piperazin-1-yl]-3,5-difluorophenyl]triazol-4-yl]methyl]carbamothioate?
O-amino N-[[1-[4-[4-(2-dimethoxyphosphorylacetyl)piperazin-1-yl]-3,5-difluorophenyl]triazol-4-yl]methyl]carbamothioate has a molecular weight of 519.47 g/mol, XLogP of 0.94, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for O-amino N-[[1-[4-[4-(2-dimethoxyphosphorylacetyl)piperazin-1-yl]-3,5-difluorophenyl]triazol-4-yl]methyl]carbamothioate is sourced from PubChem (CID 143096087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).