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

C18H21F2N7O3S — CID 90984982

IUPACO-methyl N-[[4-[4-(3-amino-3-oxopropanoyl)piperazin-1-yl]-3,5-difluorophenyl]-(2H-triazol-4-yl)methyl]carbamothioate
SMILESCOC(=S)NC(c1cc(F)c(N2CCN(C(=O)CC(N)=O)CC2)c(F)c1)c1cn[nH]n1
InChIInChI=1S/C18H21F2N7O3S/c1-30-18(31)23-16(13-9-22-25-24-13)10-6-11(19)17(12(20)7-10)27-4-2-26(3-5-27)15(29)8-14(21)28/h6-7,9,16H,2-5,8H2,1H3,(H2,21,28)(H,23,31)(H,22,24,25)
InChIKeyQAEXOJKJDDPFHX-UHFFFAOYSA-N
MW453.48 g/mol
LogP0.22
Rot. Bonds6

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

O-methyl N-[[4-[4-(3-amino-3-oxopropanoyl)piperazin-1-yl]-3,5-difluorophenyl]-(2H-triazol-4-yl)methyl]carbamothioate (PubChem CID 90984982) has the molecular formula C18H21F2N7O3S and a molecular weight of 453.48 g/mol. Its IUPAC name is O-methyl N-[[4-[4-(3-amino-3-oxopropanoyl)piperazin-1-yl]-3,5-difluorophenyl]-(2H-triazol-4-yl)methyl]carbamothioate.

Molecular Properties

Compound NameO-methyl N-[[4-[4-(3-amino-3-oxopropanoyl)piperazin-1-yl]-3,5-difluorophenyl]-(2H-triazol-4-yl)methyl]carbamothioate
PubChem CID90984982
Molecular FormulaC18H21F2N7O3S
Molecular Weight453.48 g/mol
Exact Mass453.14
IUPAC NameO-methyl N-[[4-[4-(3-amino-3-oxopropanoyl)piperazin-1-yl]-3,5-difluorophenyl]-(2H-triazol-4-yl)methyl]carbamothioate
SMILESCOC(=S)NC(c1cc(F)c(N2CCN(C(=O)CC(N)=O)CC2)c(F)c1)c1cn[nH]n1
InChIInChI=1S/C18H21F2N7O3S/c1-30-18(31)23-16(13-9-22-25-24-13)10-6-11(19)17(12(20)7-10)27-4-2-26(3-5-27)15(29)8-14(21)28/h6-7,9,16H,2-5,8H2,1H3,(H2,21,28)(H,23,31)(H,22,24,25)
InChIKeyQAEXOJKJDDPFHX-UHFFFAOYSA-N
XLogP0.22
TPSA129.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

O-methyl N-[[4-[4-[2-(3-aminophenyl)acetyl]piperazin-1-yl]-3,5-difluorophenyl]-(2H-triazol-4-yl)methyl]carbamothioate
CID 91496221
O-methyl N-[[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-(2H-triazol-4-yl)methyl]carbamothioate
CID 91153496
O-methyl N-[[4-(3-cyanopyrrol-1-yl)-3,5-difluorophenyl]-(2H-triazol-4-yl)methyl]carbamothioate
CID 87912882
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-[(Z)-2-amino-3-[3,5-difluoro-4-[4-[2-(3-nitrophenyl)acetyl]piperazin-1-yl]anilino]prop-2-enyl]carbamothioate
CID 143096362
O-methyl N-[(Z)-2-amino-3-[N-amino-4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-3,5-difluoroanilino]prop-2-enyl]carbamothioate
CID 143096068
methanol;O-methyl N-[(Z)-2-amino-3-[N-amino-3,5-difluoro-4-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]anilino]prop-2-enyl]carbamothioate
CID 143096407
O-amino N-[[1-[4-[4-(2-dimethoxyphosphorylacetyl)piperazin-1-yl]-3,5-difluorophenyl]triazol-4-yl]methyl]carbamothioate
CID 143096087
tert-butyl 4-[2,6-difluoro-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]piperazine-1-carboxylate
CID 118648230
[3-[4-[4-(2-aminoacetyl)piperazin-1-yl]-3,5-difluorophenyl]-1,3-oxazolidin-5-yl]methyl methyl carbonate
CID 91282647
O-methyl N-[(Z)-2-amino-3-[3,5-difluoro-4-(4-formylpiperazin-1-yl)anilino]prop-2-enyl]carbamothioate;propane-1,2-diol
CID 143096299
tert-butyl 4-[2,6-difluoro-4-(2-methoxyethylamino)phenyl]piperazine-1-carboxylate
CID 140787571

Frequently Asked Questions

What is the IUPAC name of O-methyl N-[[4-[4-(3-amino-3-oxopropanoyl)piperazin-1-yl]-3,5-difluorophenyl]-(2H-triazol-4-yl)methyl]carbamothioate?
The IUPAC name of O-methyl N-[[4-[4-(3-amino-3-oxopropanoyl)piperazin-1-yl]-3,5-difluorophenyl]-(2H-triazol-4-yl)methyl]carbamothioate (CID 90984982) is O-methyl N-[[4-[4-(3-amino-3-oxopropanoyl)piperazin-1-yl]-3,5-difluorophenyl]-(2H-triazol-4-yl)methyl]carbamothioate.
What is the SMILES notation for O-methyl N-[[4-[4-(3-amino-3-oxopropanoyl)piperazin-1-yl]-3,5-difluorophenyl]-(2H-triazol-4-yl)methyl]carbamothioate?
The canonical SMILES for O-methyl N-[[4-[4-(3-amino-3-oxopropanoyl)piperazin-1-yl]-3,5-difluorophenyl]-(2H-triazol-4-yl)methyl]carbamothioate is COC(=S)NC(c1cc(F)c(N2CCN(C(=O)CC(N)=O)CC2)c(F)c1)c1cn[nH]n1.
What is the InChIKey of O-methyl N-[[4-[4-(3-amino-3-oxopropanoyl)piperazin-1-yl]-3,5-difluorophenyl]-(2H-triazol-4-yl)methyl]carbamothioate?
The InChIKey is QAEXOJKJDDPFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N7O3S/c1-30-18(31)23-16(13-9-22-25-24-13)10-6-11(19)17(12(20)7-10)27-4-2-26(3-5-27)15(29)8-14(21)28/h6-7,9,16H,2-5,8H2,1H3,(H2,21,28)(H,23,31)(H,22,24,25).
What are the key properties of O-methyl N-[[4-[4-(3-amino-3-oxopropanoyl)piperazin-1-yl]-3,5-difluorophenyl]-(2H-triazol-4-yl)methyl]carbamothioate?
O-methyl N-[[4-[4-(3-amino-3-oxopropanoyl)piperazin-1-yl]-3,5-difluorophenyl]-(2H-triazol-4-yl)methyl]carbamothioate has a molecular weight of 453.48 g/mol, XLogP of 0.22, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl N-[[4-[4-(3-amino-3-oxopropanoyl)piperazin-1-yl]-3,5-difluorophenyl]-(2H-triazol-4-yl)methyl]carbamothioate is sourced from PubChem (CID 90984982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).