(Z)-2-[amino(methyl)amino]-1-[6'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]ethenamine

C16H23F3N4OS — CID 167489684

IUPAC(Z)-2-[amino(methyl)amino]-1-[6'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]ethenamine
SMILESCC1CC2(CC(/C(N)=C/N(C)N)N1)OCCc1cc(C(F)(F)F)sc12
InChIInChI=1S/C16H23F3N4OS/c1-9-6-15(7-12(22-9)11(20)8-23(2)21)14-10(3-4-24-15)5-13(25-14)16(17,18)19/h5,8-9,12,22H,3-4,6-7,20-21H2,1-2H3/b11-8-
InChIKeyTVJSWRRRDKDYLJ-FLIBITNWSA-N
MW376.45 g/mol
LogP2.28
Rot. Bonds2

About (Z)-2-[amino(methyl)amino]-1-[6'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]ethenamine

(Z)-2-[amino(methyl)amino]-1-[6'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]ethenamine (PubChem CID 167489684) has the molecular formula C16H23F3N4OS and a molecular weight of 376.45 g/mol. Its IUPAC name is (Z)-2-[amino(methyl)amino]-1-[6'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]ethenamine.

Molecular Properties

Compound Name(Z)-2-[amino(methyl)amino]-1-[6'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]ethenamine
PubChem CID167489684
Molecular FormulaC16H23F3N4OS
Molecular Weight376.45 g/mol
Exact Mass376.15
IUPAC Name(Z)-2-[amino(methyl)amino]-1-[6'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]ethenamine
SMILESCC1CC2(CC(/C(N)=C/N(C)N)N1)OCCc1cc(C(F)(F)F)sc12
InChIInChI=1S/C16H23F3N4OS/c1-9-6-15(7-12(22-9)11(20)8-23(2)21)14-10(3-4-24-15)5-13(25-14)16(17,18)19/h5,8-9,12,22H,3-4,6-7,20-21H2,1-2H3/b11-8-
InChIKeyTVJSWRRRDKDYLJ-FLIBITNWSA-N
XLogP2.28
TPSA76.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[amino(methyl)amino]-1-[6'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]ethenamine?
The IUPAC name of (Z)-2-[amino(methyl)amino]-1-[6'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]ethenamine (CID 167489684) is (Z)-2-[amino(methyl)amino]-1-[6'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]ethenamine.
What is the SMILES notation for (Z)-2-[amino(methyl)amino]-1-[6'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]ethenamine?
The canonical SMILES for (Z)-2-[amino(methyl)amino]-1-[6'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]ethenamine is CC1CC2(CC(/C(N)=C/N(C)N)N1)OCCc1cc(C(F)(F)F)sc12.
What is the InChIKey of (Z)-2-[amino(methyl)amino]-1-[6'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]ethenamine?
The InChIKey is TVJSWRRRDKDYLJ-FLIBITNWSA-N. The full InChI is InChI=1S/C16H23F3N4OS/c1-9-6-15(7-12(22-9)11(20)8-23(2)21)14-10(3-4-24-15)5-13(25-14)16(17,18)19/h5,8-9,12,22H,3-4,6-7,20-21H2,1-2H3/b11-8-.
What are the key properties of (Z)-2-[amino(methyl)amino]-1-[6'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]ethenamine?
(Z)-2-[amino(methyl)amino]-1-[6'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]ethenamine has a molecular weight of 376.45 g/mol, XLogP of 2.28, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[amino(methyl)amino]-1-[6'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]ethenamine is sourced from PubChem (CID 167489684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).