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

C28H38N4O2S — CID 169139488

About 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

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 (PubChem CID 169139488) has the molecular formula C28H38N4O2S and a molecular weight of 494.71 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 169139488
• Molecular Formula: C28H38N4O2S
• Molecular Weight: 494.71 g/mol
• Exact Mass: 494.27
• IUPAC Name: 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
• SMILES: CCc1cc2c(s1)CCO[C@@]21CCN(Cc2cn(CC(C)(CCO)c3ccccc3)nn2)[C@@H](C)C1
• InChI: InChI=1S/C28H38N4O2S/c1-4-24-16-25-26(35-24)10-15-34-28(25)11-13-31(21(2)17-28)18-23-19-32(30-29-23)20-27(3,12-14-33)22-8-6-5-7-9-22/h5-9,16,19,21,33H,4,10-15,17-18,20H2,1-3H3/t21-,27?,28+/m0/s1
• InChIKey: BAWDBKQAJHNMAL-DFLJJZRFSA-N
• XLogP: 4.69
• TPSA: 63.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.71
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCc1cc2c(s1)CCO[C@@]21CCN(Cc2cn(CC(C)(CCO)c3ccccc3)nn2)[C@@H](C)C1.

What is the InChIKey of 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?

The InChIKey is BAWDBKQAJHNMAL-DFLJJZRFSA-N. The full InChI is InChI=1S/C28H38N4O2S/c1-4-24-16-25-26(35-24)10-15-34-28(25)11-13-31(21(2)17-28)18-23-19-32(30-29-23)20-27(3,12-14-33)22-8-6-5-7-9-22/h5-9,16,19,21,33H,4,10-15,17-18,20H2,1-3H3/t21-,27?,28+/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 494.71 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 169139488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).