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

C20H29F3N2O3S2 — CID 169140557

IUPACN-[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
SMILESCCc1cc2c(s1)CCO[C@@]21CCN(CC2CC(NS(=O)(=O)C(F)(F)F)C2)[C@@H](C)C1
InChIInChI=1S/C20H29F3N2O3S2/c1-3-16-10-17-18(29-16)4-7-28-19(17)5-6-25(13(2)11-19)12-14-8-15(9-14)24-30(26,27)20(21,22)23/h10,13-15,24H,3-9,11-12H2,1-2H3/t13-,14?,15?,19+/m0/s1
InChIKeyXBWGKALISXFEBF-WYXOVGLDSA-N
MW466.59 g/mol
LogP3.78
Rot. Bonds5

About 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

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 (PubChem CID 169140557) has the molecular formula C20H29F3N2O3S2 and a molecular weight of 466.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID169140557
Molecular FormulaC20H29F3N2O3S2
Molecular Weight466.59 g/mol
Exact Mass466.16
IUPAC NameN-[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
SMILESCCc1cc2c(s1)CCO[C@@]21CCN(CC2CC(NS(=O)(=O)C(F)(F)F)C2)[C@@H](C)C1
InChIInChI=1S/C20H29F3N2O3S2/c1-3-16-10-17-18(29-16)4-7-28-19(17)5-6-25(13(2)11-19)12-14-8-15(9-14)24-30(26,27)20(21,22)23/h10,13-15,24H,3-9,11-12H2,1-2H3/t13-,14?,15?,19+/m0/s1
InChIKeyXBWGKALISXFEBF-WYXOVGLDSA-N
XLogP3.78
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cc2c(s1)CCO[C@@]21CCN(CC2CC(NS(=O)(=O)C(F)(F)F)C2)[C@@H](C)C1.
What is the InChIKey of 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?
The InChIKey is XBWGKALISXFEBF-WYXOVGLDSA-N. The full InChI is InChI=1S/C20H29F3N2O3S2/c1-3-16-10-17-18(29-16)4-7-28-19(17)5-6-25(13(2)11-19)12-14-8-15(9-14)24-30(26,27)20(21,22)23/h10,13-15,24H,3-9,11-12H2,1-2H3/t13-,14?,15?,19+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 466.59 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169140557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).