(Z)-3-(2-methylsulfonylethylimino)-2-[6'-methyl-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2'-yl]prop-1-en-1-amine

C19H26F3N3O3S2 — CID 164725765

IUPAC(Z)-3-(2-methylsulfonylethylimino)-2-[6'-methyl-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2'-yl]prop-1-en-1-amine
SMILESCC1CC2(CC(C(=C/N)/C=N/CCS(C)(=O)=O)N1)OCCc1sc(C(F)(F)F)cc12
InChIInChI=1S/C19H26F3N3O3S2/c1-12-8-18(14-7-17(19(20,21)22)29-16(14)3-5-28-18)9-15(25-12)13(10-23)11-24-4-6-30(2,26)27/h7,10-12,15,25H,3-6,8-9,23H2,1-2H3/b13-10+,24-11+
InChIKeyFVNXLNDXQYNBDG-GIVMMIJDSA-N
MW465.56 g/mol
LogP2.63
Rot. Bonds5

About (Z)-3-(2-methylsulfonylethylimino)-2-[6'-methyl-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2'-yl]prop-1-en-1-amine

(Z)-3-(2-methylsulfonylethylimino)-2-[6'-methyl-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2'-yl]prop-1-en-1-amine (PubChem CID 164725765) has the molecular formula C19H26F3N3O3S2 and a molecular weight of 465.56 g/mol. Its IUPAC name is (Z)-3-(2-methylsulfonylethylimino)-2-[6'-methyl-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2'-yl]prop-1-en-1-amine.

Molecular Properties

Compound Name(Z)-3-(2-methylsulfonylethylimino)-2-[6'-methyl-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2'-yl]prop-1-en-1-amine
PubChem CID164725765
Molecular FormulaC19H26F3N3O3S2
Molecular Weight465.56 g/mol
Exact Mass465.14
IUPAC Name(Z)-3-(2-methylsulfonylethylimino)-2-[6'-methyl-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2'-yl]prop-1-en-1-amine
SMILESCC1CC2(CC(C(=C/N)/C=N/CCS(C)(=O)=O)N1)OCCc1sc(C(F)(F)F)cc12
InChIInChI=1S/C19H26F3N3O3S2/c1-12-8-18(14-7-17(19(20,21)22)29-16(14)3-5-28-18)9-15(25-12)13(10-23)11-24-4-6-30(2,26)27/h7,10-12,15,25H,3-6,8-9,23H2,1-2H3/b13-10+,24-11+
InChIKeyFVNXLNDXQYNBDG-GIVMMIJDSA-N
XLogP2.63
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-methylsulfonylethylimino)-2-[6'-methyl-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2'-yl]prop-1-en-1-amine?
The IUPAC name of (Z)-3-(2-methylsulfonylethylimino)-2-[6'-methyl-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2'-yl]prop-1-en-1-amine (CID 164725765) is (Z)-3-(2-methylsulfonylethylimino)-2-[6'-methyl-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2'-yl]prop-1-en-1-amine.
What is the SMILES notation for (Z)-3-(2-methylsulfonylethylimino)-2-[6'-methyl-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2'-yl]prop-1-en-1-amine?
The canonical SMILES for (Z)-3-(2-methylsulfonylethylimino)-2-[6'-methyl-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2'-yl]prop-1-en-1-amine is CC1CC2(CC(C(=C/N)/C=N/CCS(C)(=O)=O)N1)OCCc1sc(C(F)(F)F)cc12.
What is the InChIKey of (Z)-3-(2-methylsulfonylethylimino)-2-[6'-methyl-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2'-yl]prop-1-en-1-amine?
The InChIKey is FVNXLNDXQYNBDG-GIVMMIJDSA-N. The full InChI is InChI=1S/C19H26F3N3O3S2/c1-12-8-18(14-7-17(19(20,21)22)29-16(14)3-5-28-18)9-15(25-12)13(10-23)11-24-4-6-30(2,26)27/h7,10-12,15,25H,3-6,8-9,23H2,1-2H3/b13-10+,24-11+.
What are the key properties of (Z)-3-(2-methylsulfonylethylimino)-2-[6'-methyl-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2'-yl]prop-1-en-1-amine?
(Z)-3-(2-methylsulfonylethylimino)-2-[6'-methyl-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2'-yl]prop-1-en-1-amine has a molecular weight of 465.56 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-methylsulfonylethylimino)-2-[6'-methyl-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2'-yl]prop-1-en-1-amine is sourced from PubChem (CID 164725765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).