O-methyl N-[[1-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate

C19H26FN7O2S — CID 11396422

IUPACO-methyl N-[[1-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate
SMILESCOC(=S)NCc1cn(-c2ccc(N3CCN(C(=O)CN(C)C)CC3)c(F)c2)nn1
InChIInChI=1S/C19H26FN7O2S/c1-24(2)13-18(28)26-8-6-25(7-9-26)17-5-4-15(10-16(17)20)27-12-14(22-23-27)11-21-19(30)29-3/h4-5,10,12H,6-9,11,13H2,1-3H3,(H,21,30)
InChIKeyGTOSHAQTADFWPS-UHFFFAOYSA-N
MW435.53 g/mol
LogP0.64
Rot. Bonds6

About O-methyl N-[[1-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate

O-methyl N-[[1-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate (PubChem CID 11396422) has the molecular formula C19H26FN7O2S and a molecular weight of 435.53 g/mol. Its IUPAC name is O-methyl N-[[1-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate.

Molecular Properties

Compound NameO-methyl N-[[1-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate
PubChem CID11396422
Molecular FormulaC19H26FN7O2S
Molecular Weight435.53 g/mol
Exact Mass435.19
IUPAC NameO-methyl N-[[1-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate
SMILESCOC(=S)NCc1cn(-c2ccc(N3CCN(C(=O)CN(C)C)CC3)c(F)c2)nn1
InChIInChI=1S/C19H26FN7O2S/c1-24(2)13-18(28)26-8-6-25(7-9-26)17-5-4-15(10-16(17)20)27-12-14(22-23-27)11-21-19(30)29-3/h4-5,10,12H,6-9,11,13H2,1-3H3,(H,21,30)
InChIKeyGTOSHAQTADFWPS-UHFFFAOYSA-N
XLogP0.64
TPSA78.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 50.64
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of O-methyl N-[[1-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate?
The IUPAC name of O-methyl N-[[1-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate (CID 11396422) is O-methyl N-[[1-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate.
What is the SMILES notation for O-methyl N-[[1-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate?
The canonical SMILES for O-methyl N-[[1-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate is COC(=S)NCc1cn(-c2ccc(N3CCN(C(=O)CN(C)C)CC3)c(F)c2)nn1.
What is the InChIKey of O-methyl N-[[1-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate?
The InChIKey is GTOSHAQTADFWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN7O2S/c1-24(2)13-18(28)26-8-6-25(7-9-26)17-5-4-15(10-16(17)20)27-12-14(22-23-27)11-21-19(30)29-3/h4-5,10,12H,6-9,11,13H2,1-3H3,(H,21,30).
What are the key properties of O-methyl N-[[1-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate?
O-methyl N-[[1-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate has a molecular weight of 435.53 g/mol, XLogP of 0.64, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl N-[[1-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate is sourced from PubChem (CID 11396422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).