[2-(pyrazolo[5,1-b][1,3]thiazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl] (NE)-N-[(Z)-1-amino-4,4,4-trifluoro-3-(methylamino)but-2-enylidene]carbamate

C18H19F3N6O3S — CID 172625332

IUPAC[2-(pyrazolo[5,1-b][1,3]thiazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl] (NE)-N-[(Z)-1-amino-4,4,4-trifluoro-3-(methylamino)but-2-enylidene]carbamate
SMILESCN/C(=C\C(N)=N/C(=O)OC1CC2(C1)CN(C(=O)c1cnn3ccsc13)C2)C(F)(F)F
InChIInChI=1S/C18H19F3N6O3S/c1-23-12(18(19,20)21)4-13(22)25-16(29)30-10-5-17(6-10)8-26(9-17)14(28)11-7-24-27-2-3-31-15(11)27/h2-4,7,10,23H,5-6,8-9H2,1H3,(H2,22,25,29)/b12-4-
InChIKeyDTAADHAIGZTNQE-QCDXTXTGSA-N
MW456.45 g/mol
LogP2.16
Rot. Bonds4

About [2-(pyrazolo[5,1-b][1,3]thiazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl] (NE)-N-[(Z)-1-amino-4,4,4-trifluoro-3-(methylamino)but-2-enylidene]carbamate

[2-(pyrazolo[5,1-b][1,3]thiazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl] (NE)-N-[(Z)-1-amino-4,4,4-trifluoro-3-(methylamino)but-2-enylidene]carbamate (PubChem CID 172625332) has the molecular formula C18H19F3N6O3S and a molecular weight of 456.45 g/mol. Its IUPAC name is [2-(pyrazolo[5,1-b][1,3]thiazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl] (NE)-N-[(Z)-1-amino-4,4,4-trifluoro-3-(methylamino)but-2-enylidene]carbamate.

Molecular Properties

Compound Name[2-(pyrazolo[5,1-b][1,3]thiazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl] (NE)-N-[(Z)-1-amino-4,4,4-trifluoro-3-(methylamino)but-2-enylidene]carbamate
PubChem CID172625332
Molecular FormulaC18H19F3N6O3S
Molecular Weight456.45 g/mol
Exact Mass456.12
IUPAC Name[2-(pyrazolo[5,1-b][1,3]thiazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl] (NE)-N-[(Z)-1-amino-4,4,4-trifluoro-3-(methylamino)but-2-enylidene]carbamate
SMILESCN/C(=C\C(N)=N/C(=O)OC1CC2(C1)CN(C(=O)c1cnn3ccsc13)C2)C(F)(F)F
InChIInChI=1S/C18H19F3N6O3S/c1-23-12(18(19,20)21)4-13(22)25-16(29)30-10-5-17(6-10)8-26(9-17)14(28)11-7-24-27-2-3-31-15(11)27/h2-4,7,10,23H,5-6,8-9H2,1H3,(H2,22,25,29)/b12-4-
InChIKeyDTAADHAIGZTNQE-QCDXTXTGSA-N
XLogP2.16
TPSA114.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(pyrazolo[5,1-b][1,3]thiazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl] (NE)-N-[(Z)-1-amino-4,4,4-trifluoro-3-(methylamino)but-2-enylidene]carbamate?
The IUPAC name of [2-(pyrazolo[5,1-b][1,3]thiazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl] (NE)-N-[(Z)-1-amino-4,4,4-trifluoro-3-(methylamino)but-2-enylidene]carbamate (CID 172625332) is [2-(pyrazolo[5,1-b][1,3]thiazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl] (NE)-N-[(Z)-1-amino-4,4,4-trifluoro-3-(methylamino)but-2-enylidene]carbamate.
What is the SMILES notation for [2-(pyrazolo[5,1-b][1,3]thiazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl] (NE)-N-[(Z)-1-amino-4,4,4-trifluoro-3-(methylamino)but-2-enylidene]carbamate?
The canonical SMILES for [2-(pyrazolo[5,1-b][1,3]thiazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl] (NE)-N-[(Z)-1-amino-4,4,4-trifluoro-3-(methylamino)but-2-enylidene]carbamate is CN/C(=C\C(N)=N/C(=O)OC1CC2(C1)CN(C(=O)c1cnn3ccsc13)C2)C(F)(F)F.
What is the InChIKey of [2-(pyrazolo[5,1-b][1,3]thiazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl] (NE)-N-[(Z)-1-amino-4,4,4-trifluoro-3-(methylamino)but-2-enylidene]carbamate?
The InChIKey is DTAADHAIGZTNQE-QCDXTXTGSA-N. The full InChI is InChI=1S/C18H19F3N6O3S/c1-23-12(18(19,20)21)4-13(22)25-16(29)30-10-5-17(6-10)8-26(9-17)14(28)11-7-24-27-2-3-31-15(11)27/h2-4,7,10,23H,5-6,8-9H2,1H3,(H2,22,25,29)/b12-4-.
What are the key properties of [2-(pyrazolo[5,1-b][1,3]thiazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl] (NE)-N-[(Z)-1-amino-4,4,4-trifluoro-3-(methylamino)but-2-enylidene]carbamate?
[2-(pyrazolo[5,1-b][1,3]thiazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl] (NE)-N-[(Z)-1-amino-4,4,4-trifluoro-3-(methylamino)but-2-enylidene]carbamate has a molecular weight of 456.45 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(pyrazolo[5,1-b][1,3]thiazole-7-carbonyl)-2-azaspiro[3.3]heptan-6-yl] (NE)-N-[(Z)-1-amino-4,4,4-trifluoro-3-(methylamino)but-2-enylidene]carbamate is sourced from PubChem (CID 172625332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).