[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]azetidin-1-yl]-[3-(hydroxymethyl)phenyl]methanone

C26H34N2O3S — CID 170128106

About [3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]azetidin-1-yl]-[3-(hydroxymethyl)phenyl]methanone

[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]azetidin-1-yl]-[3-(hydroxymethyl)phenyl]methanone (PubChem CID 170128106) has the molecular formula C26H34N2O3S and a molecular weight of 454.64 g/mol. Its IUPAC name is [3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]azetidin-1-yl]-[3-(hydroxymethyl)phenyl]methanone.

Molecular Properties

• Compound Name: [3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]azetidin-1-yl]-[3-(hydroxymethyl)phenyl]methanone
• PubChem CID: 170128106
• Molecular Formula: C26H34N2O3S
• Molecular Weight: 454.64 g/mol
• Exact Mass: 454.23
• IUPAC Name: [3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]azetidin-1-yl]-[3-(hydroxymethyl)phenyl]methanone
• SMILES: CCc1cc2c(s1)CCO[C@@]21CCN(CC2CN(C(=O)c3cccc(CO)c3)C2)[C@@H](C)C1
• InChI: InChI=1S/C26H34N2O3S/c1-3-22-12-23-24(32-22)7-10-31-26(23)8-9-27(18(2)13-26)14-20-15-28(16-20)25(30)21-6-4-5-19(11-21)17-29/h4-6,11-12,18,20,29H,3,7-10,13-17H2,1-2H3/t18-,26+/m0/s1
• InChIKey: PKNZFAIQMCXETB-HFJWLAOPSA-N
• XLogP: 3.83
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.64
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]azetidin-1-yl]-[3-(hydroxymethyl)phenyl]methanone?

The IUPAC name of [3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]azetidin-1-yl]-[3-(hydroxymethyl)phenyl]methanone (CID 170128106) is [3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]azetidin-1-yl]-[3-(hydroxymethyl)phenyl]methanone.

What is the SMILES notation for [3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]azetidin-1-yl]-[3-(hydroxymethyl)phenyl]methanone?

The canonical SMILES for [3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]azetidin-1-yl]-[3-(hydroxymethyl)phenyl]methanone is CCc1cc2c(s1)CCO[C@@]21CCN(CC2CN(C(=O)c3cccc(CO)c3)C2)[C@@H](C)C1.

What is the InChIKey of [3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]azetidin-1-yl]-[3-(hydroxymethyl)phenyl]methanone?

The InChIKey is PKNZFAIQMCXETB-HFJWLAOPSA-N. The full InChI is InChI=1S/C26H34N2O3S/c1-3-22-12-23-24(32-22)7-10-31-26(23)8-9-27(18(2)13-26)14-20-15-28(16-20)25(30)21-6-4-5-19(11-21)17-29/h4-6,11-12,18,20,29H,3,7-10,13-17H2,1-2H3/t18-,26+/m0/s1.

What are the key properties of [3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]azetidin-1-yl]-[3-(hydroxymethyl)phenyl]methanone?

[3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]azetidin-1-yl]-[3-(hydroxymethyl)phenyl]methanone has a molecular weight of 454.64 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]azetidin-1-yl]-[3-(hydroxymethyl)phenyl]methanone is sourced from PubChem (CID 170128106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).