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

C19H26F3N3O3S2 — CID 164726167

IUPAC(Z)-3-(2-methylsulfonylethylimino)-2-[(2'S,4S,6'S)-6'-methyl-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2'-yl]prop-1-en-1-amine
SMILESC[C@H]1C[C@@]2(C[C@@H](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+/t12-,15-,18-/m0/s1
InChIKeyFVNXLNDXQYNBDG-YNUQFZPKSA-N
MW465.56 g/mol
LogP2.63
Rot. Bonds5

About (Z)-3-(2-methylsulfonylethylimino)-2-[(2'S,4S,6'S)-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-[(2'S,4S,6'S)-6'-methyl-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2'-yl]prop-1-en-1-amine (PubChem CID 164726167) has the molecular formula C19H26F3N3O3S2 and a molecular weight of 465.56 g/mol. Its IUPAC name is (Z)-3-(2-methylsulfonylethylimino)-2-[(2'S,4S,6'S)-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-[(2'S,4S,6'S)-6'-methyl-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2'-yl]prop-1-en-1-amine
PubChem CID164726167
Molecular FormulaC19H26F3N3O3S2
Molecular Weight465.56 g/mol
Exact Mass465.14
IUPAC Name(Z)-3-(2-methylsulfonylethylimino)-2-[(2'S,4S,6'S)-6'-methyl-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2'-yl]prop-1-en-1-amine
SMILESC[C@H]1C[C@@]2(C[C@@H](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+/t12-,15-,18-/m0/s1
InChIKeyFVNXLNDXQYNBDG-YNUQFZPKSA-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'}

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

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Related Compounds

(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
3-(2-methylsulfonylethylimino)-2-[(2'S,4S,6'S)-6'-methyl-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2'-yl]prop-1-en-1-amine
CID 165054585
1-cyano-N-[3-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]cyclobutyl]methanesulfonamide
CID 169138926
(2'S)-2-(2,2-difluoroethyl)-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 169139228
(Z)-1-[amino(2-methylsulfonylethyl)amino]-3-[2',7-dimethyl-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]prop-1-en-2-amine
CID 169139259
(Z)-1-[amino-[2-(methyl-methylidene-oxo-lambda6-sulfanyl)ethyl]amino]-3-[2',7-dimethyl-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]prop-1-en-2-amine
CID 169139417
(2'S,4R)-2-(2,2-difluoroethyl)-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 169139557
N-[3-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]cyclobutyl]ethanesulfonamide
CID 169139916
N-[3-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]cyclobutyl]cyclopropanesulfonamide
CID 169140506
N-[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]cyclobutyl]-1,1,1-trifluoromethanesulfonamide
CID 169140557
(Z)-N'-methyl-1-[6'-methyl-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]ethene-1,2-diamine
CID 169666432
(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine];trifluoromethanesulfonic acid
CID 169762734

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-methylsulfonylethylimino)-2-[(2'S,4S,6'S)-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-[(2'S,4S,6'S)-6'-methyl-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2'-yl]prop-1-en-1-amine (CID 164726167) is (Z)-3-(2-methylsulfonylethylimino)-2-[(2'S,4S,6'S)-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-[(2'S,4S,6'S)-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-[(2'S,4S,6'S)-6'-methyl-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2'-yl]prop-1-en-1-amine is C[C@H]1C[C@@]2(C[C@@H](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-[(2'S,4S,6'S)-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-YNUQFZPKSA-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+/t12-,15-,18-/m0/s1.
What are the key properties of (Z)-3-(2-methylsulfonylethylimino)-2-[(2'S,4S,6'S)-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-[(2'S,4S,6'S)-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-[(2'S,4S,6'S)-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 164726167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).