(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]

C25H38N4O3S — CID 170126166

About (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]

(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] (PubChem CID 170126166) has the molecular formula C25H38N4O3S and a molecular weight of 474.67 g/mol. Its IUPAC name is (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].

Molecular Properties

• Compound Name: (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]
• PubChem CID: 170126166
• Molecular Formula: C25H38N4O3S
• Molecular Weight: 474.67 g/mol
• Exact Mass: 474.27
• IUPAC Name: (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]
• SMILES: CCc1cc2c(s1)CCO[C@@]21CCN(Cc2cn(CC3(COC)CCOCC3)nn2)[C@@H](C)C1
• InChI: InChI=1S/C25H38N4O3S/c1-4-21-13-22-23(33-21)5-10-32-25(22)6-9-28(19(2)14-25)15-20-16-29(27-26-20)17-24(18-30-3)7-11-31-12-8-24/h13,16,19H,4-12,14-15,17-18H2,1-3H3/t19-,25+/m0/s1
• InChIKey: NBWHAVHXCKNVPW-UQBPGWFLSA-N
• XLogP: 3.80
• TPSA: 61.64 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.67
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (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]?

The IUPAC name of (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) is (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].

What is the SMILES notation for (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]?

The canonical SMILES for (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] is CCc1cc2c(s1)CCO[C@@]21CCN(Cc2cn(CC3(COC)CCOCC3)nn2)[C@@H](C)C1.

What is the InChIKey of (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]?

The InChIKey is NBWHAVHXCKNVPW-UQBPGWFLSA-N. The full InChI is InChI=1S/C25H38N4O3S/c1-4-21-13-22-23(33-21)5-10-32-25(22)6-9-28(19(2)14-25)15-20-16-29(27-26-20)17-24(18-30-3)7-11-31-12-8-24/h13,16,19H,4-12,14-15,17-18H2,1-3H3/t19-,25+/m0/s1.

What are the key properties of (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]?

(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] has a molecular weight of 474.67 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (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] is sourced from PubChem (CID 170126166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).