(Z)-2-[amino(methyl)amino]ethenamine;1-(2,2,2-trifluoroacetyl)-2'-(trifluoromethyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one

C17H20F6N4O3S — CID 167489712

IUPAC(Z)-2-[amino(methyl)amino]ethenamine;1-(2,2,2-trifluoroacetyl)-2'-(trifluoromethyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one
SMILESCN(N)/C=C\N.O=C1COC2(CCN(C(=O)C(F)(F)F)CC2)c2sc(C(F)(F)F)cc21
InChIInChI=1S/C14H11F6NO3S.C3H9N3/c15-13(16,17)9-5-7-8(22)6-24-12(10(7)25-9)1-3-21(4-2-12)11(23)14(18,19)20;1-6(5)3-2-4/h5H,1-4,6H2;2-3H,4-5H2,1H3/b;3-2-
InChIKeyZFOWOEWKNPNGMA-AHNKWOMYSA-N
MW474.43 g/mol
LogP2.58
Rot. Bonds1

About (Z)-2-[amino(methyl)amino]ethenamine;1-(2,2,2-trifluoroacetyl)-2'-(trifluoromethyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one

(Z)-2-[amino(methyl)amino]ethenamine;1-(2,2,2-trifluoroacetyl)-2'-(trifluoromethyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one (PubChem CID 167489712) has the molecular formula C17H20F6N4O3S and a molecular weight of 474.43 g/mol. Its IUPAC name is (Z)-2-[amino(methyl)amino]ethenamine;1-(2,2,2-trifluoroacetyl)-2'-(trifluoromethyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one.

Molecular Properties

Compound Name(Z)-2-[amino(methyl)amino]ethenamine;1-(2,2,2-trifluoroacetyl)-2'-(trifluoromethyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one
PubChem CID167489712
Molecular FormulaC17H20F6N4O3S
Molecular Weight474.43 g/mol
Exact Mass474.12
IUPAC Name(Z)-2-[amino(methyl)amino]ethenamine;1-(2,2,2-trifluoroacetyl)-2'-(trifluoromethyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one
SMILESCN(N)/C=C\N.O=C1COC2(CCN(C(=O)C(F)(F)F)CC2)c2sc(C(F)(F)F)cc21
InChIInChI=1S/C14H11F6NO3S.C3H9N3/c15-13(16,17)9-5-7-8(22)6-24-12(10(7)25-9)1-3-21(4-2-12)11(23)14(18,19)20;1-6(5)3-2-4/h5H,1-4,6H2;2-3H,4-5H2,1H3/b;3-2-
InChIKeyZFOWOEWKNPNGMA-AHNKWOMYSA-N
XLogP2.58
TPSA101.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.43
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (Z)-2-[amino(methyl)amino]ethenamine;1-(2,2,2-trifluoroacetyl)-2'-(trifluoromethyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[amino(methyl)amino]ethenamine;1-(2,2,2-trifluoroacetyl)-2'-(trifluoromethyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one?
The IUPAC name of (Z)-2-[amino(methyl)amino]ethenamine;1-(2,2,2-trifluoroacetyl)-2'-(trifluoromethyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one (CID 167489712) is (Z)-2-[amino(methyl)amino]ethenamine;1-(2,2,2-trifluoroacetyl)-2'-(trifluoromethyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one.
What is the SMILES notation for (Z)-2-[amino(methyl)amino]ethenamine;1-(2,2,2-trifluoroacetyl)-2'-(trifluoromethyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one?
The canonical SMILES for (Z)-2-[amino(methyl)amino]ethenamine;1-(2,2,2-trifluoroacetyl)-2'-(trifluoromethyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one is CN(N)/C=C\N.O=C1COC2(CCN(C(=O)C(F)(F)F)CC2)c2sc(C(F)(F)F)cc21.
What is the InChIKey of (Z)-2-[amino(methyl)amino]ethenamine;1-(2,2,2-trifluoroacetyl)-2'-(trifluoromethyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one?
The InChIKey is ZFOWOEWKNPNGMA-AHNKWOMYSA-N. The full InChI is InChI=1S/C14H11F6NO3S.C3H9N3/c15-13(16,17)9-5-7-8(22)6-24-12(10(7)25-9)1-3-21(4-2-12)11(23)14(18,19)20;1-6(5)3-2-4/h5H,1-4,6H2;2-3H,4-5H2,1H3/b;3-2-.
What are the key properties of (Z)-2-[amino(methyl)amino]ethenamine;1-(2,2,2-trifluoroacetyl)-2'-(trifluoromethyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one?
(Z)-2-[amino(methyl)amino]ethenamine;1-(2,2,2-trifluoroacetyl)-2'-(trifluoromethyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one has a molecular weight of 474.43 g/mol, XLogP of 2.58, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[amino(methyl)amino]ethenamine;1-(2,2,2-trifluoroacetyl)-2'-(trifluoromethyl)spiro[piperidine-4,7'-thieno[2,3-c]pyran]-4'-one is sourced from PubChem (CID 167489712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).