3-[4-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]triazol-1-yl]cyclobutan-1-ol

C21H30N4O2S — CID 169140105

IUPAC3-[4-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]triazol-1-yl]cyclobutan-1-ol
SMILESCCc1cc2c(s1)CCO[C@@]21CCN(Cc2cn(C3CC(O)C3)nn2)[C@@H](C)C1
InChIInChI=1S/C21H30N4O2S/c1-3-18-10-19-20(28-18)4-7-27-21(19)5-6-24(14(2)11-21)12-15-13-25(23-22-15)16-8-17(26)9-16/h10,13-14,16-17,26H,3-9,11-12H2,1-2H3/t14-,16?,17?,21+/m0/s1
InChIKeyGQGMIJHBYXBGNH-OXTLJHTPSA-N
MW402.56 g/mol
LogP3.05
Rot. Bonds4

About 3-[4-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]triazol-1-yl]cyclobutan-1-ol

3-[4-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]triazol-1-yl]cyclobutan-1-ol (PubChem CID 169140105) has the molecular formula C21H30N4O2S and a molecular weight of 402.56 g/mol. Its IUPAC name is 3-[4-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]triazol-1-yl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[4-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]triazol-1-yl]cyclobutan-1-ol
PubChem CID169140105
Molecular FormulaC21H30N4O2S
Molecular Weight402.56 g/mol
Exact Mass402.21
IUPAC Name3-[4-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]triazol-1-yl]cyclobutan-1-ol
SMILESCCc1cc2c(s1)CCO[C@@]21CCN(Cc2cn(C3CC(O)C3)nn2)[C@@H](C)C1
InChIInChI=1S/C21H30N4O2S/c1-3-18-10-19-20(28-18)4-7-27-21(19)5-6-24(14(2)11-21)12-15-13-25(23-22-15)16-8-17(26)9-16/h10,13-14,16-17,26H,3-9,11-12H2,1-2H3/t14-,16?,17?,21+/m0/s1
InChIKeyGQGMIJHBYXBGNH-OXTLJHTPSA-N
XLogP3.05
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[4-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]triazol-1-yl]cyclobutan-1-ol with MolForge

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Related Compounds

(2'S,4R)-2-ethyl-2'-methyl-1'-[[1-[(3S)-1-methylsulfonylpyrrolidin-3-yl]triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 170125773
(2'S,4R)-2-ethyl-1'-[[1-(3-methoxypropyl)triazol-4-yl]methyl]-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 170126221
(2'S,4R)-2-ethyl-2'-methyl-1'-[[1-(1H-1,2,4-triazol-5-ylmethyl)triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 169140662
1'-[(1-cyclopropyltriazol-4-yl)methyl]-2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 169138788
(2'S,4R)-2-ethyl-2'-methyl-1'-[[1-[(2-methyl-1,4-dioxan-2-yl)methyl]triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 169140109
(2'S,4R)-2-ethyl-1'-[[1-[[4-(methoxymethyl)oxan-4-yl]methyl]triazol-4-yl]methyl]-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 170126166
6-[[4-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]triazol-1-yl]methyl]-4-methylmorpholin-3-one
CID 170126699
4-[4-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]triazol-1-yl]-3-methyl-3-phenylbutan-1-ol
CID 169139488
4-[[4-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]triazol-1-yl]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 169138795
N-[2-[4-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]triazol-1-yl]ethyl]-5-methylpyrazine-2-carboxamide
CID 169140391
(2'R)-2-ethyl-2'-methyl-1'-prop-2-ynylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 169138702
2-ethyl-1'-[(1-methyltriazol-4-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 169140671

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]triazol-1-yl]cyclobutan-1-ol?
The IUPAC name of 3-[4-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]triazol-1-yl]cyclobutan-1-ol (CID 169140105) is 3-[4-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]triazol-1-yl]cyclobutan-1-ol.
What is the SMILES notation for 3-[4-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]triazol-1-yl]cyclobutan-1-ol?
The canonical SMILES for 3-[4-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]triazol-1-yl]cyclobutan-1-ol is CCc1cc2c(s1)CCO[C@@]21CCN(Cc2cn(C3CC(O)C3)nn2)[C@@H](C)C1.
What is the InChIKey of 3-[4-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]triazol-1-yl]cyclobutan-1-ol?
The InChIKey is GQGMIJHBYXBGNH-OXTLJHTPSA-N. The full InChI is InChI=1S/C21H30N4O2S/c1-3-18-10-19-20(28-18)4-7-27-21(19)5-6-24(14(2)11-21)12-15-13-25(23-22-15)16-8-17(26)9-16/h10,13-14,16-17,26H,3-9,11-12H2,1-2H3/t14-,16?,17?,21+/m0/s1.
What are the key properties of 3-[4-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]triazol-1-yl]cyclobutan-1-ol?
3-[4-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]triazol-1-yl]cyclobutan-1-ol has a molecular weight of 402.56 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(2'S,4R)-2-ethyl-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]triazol-1-yl]cyclobutan-1-ol is sourced from PubChem (CID 169140105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).