2-ethyl-1'-[[1-(oxan-4-ylmethyl)triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]

C22H32N4O2S — CID 169138623

IUPAC2-ethyl-1'-[[1-(oxan-4-ylmethyl)triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
SMILESCCc1cc2c(s1)CCOC21CCN(Cc2cn(CC3CCOCC3)nn2)CC1
InChIInChI=1S/C22H32N4O2S/c1-2-19-13-20-21(29-19)5-12-28-22(20)6-8-25(9-7-22)15-18-16-26(24-23-18)14-17-3-10-27-11-4-17/h13,16-17H,2-12,14-15H2,1H3
InChIKeyULJBELMKUZRAOB-UHFFFAOYSA-N
MW416.59 g/mol
LogP3.39
Rot. Bonds5

About 2-ethyl-1'-[[1-(oxan-4-ylmethyl)triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]

2-ethyl-1'-[[1-(oxan-4-ylmethyl)triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] (PubChem CID 169138623) has the molecular formula C22H32N4O2S and a molecular weight of 416.59 g/mol. Its IUPAC name is 2-ethyl-1'-[[1-(oxan-4-ylmethyl)triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine].

Molecular Properties

Compound Name2-ethyl-1'-[[1-(oxan-4-ylmethyl)triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
PubChem CID169138623
Molecular FormulaC22H32N4O2S
Molecular Weight416.59 g/mol
Exact Mass416.22
IUPAC Name2-ethyl-1'-[[1-(oxan-4-ylmethyl)triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
SMILESCCc1cc2c(s1)CCOC21CCN(Cc2cn(CC3CCOCC3)nn2)CC1
InChIInChI=1S/C22H32N4O2S/c1-2-19-13-20-21(29-19)5-12-28-22(20)6-8-25(9-7-22)15-18-16-26(24-23-18)14-17-3-10-27-11-4-17/h13,16-17H,2-12,14-15H2,1H3
InChIKeyULJBELMKUZRAOB-UHFFFAOYSA-N
XLogP3.39
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-ethyl-1'-[[1-[2-(oxan-4-ylsulfonyl)ethyl]triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 169139073
1'-[(1-cyclopropyltriazol-4-yl)methyl]-2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 169138788
2-ethyl-1'-[(1-methyltriazol-4-yl)methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 169140671
2-ethyl-1'-[[1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 169140034
1'-[[1-(2-tert-butylsulfonylethyl)triazol-4-yl]methyl]-2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 169139818
(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
2-[4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]triazol-1-yl]-N-(2-hydroxyethyl)propanamide
CID 169140678
2-[4-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]triazol-1-yl]-N-(2-hydroxypropyl)propanamide
CID 169139261
(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-[(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-ethyl-1'-(1,3-thiazol-5-ylmethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 169139169
2-ethyl-1'-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 169140605

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1'-[[1-(oxan-4-ylmethyl)triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]?
The IUPAC name of 2-ethyl-1'-[[1-(oxan-4-ylmethyl)triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] (CID 169138623) is 2-ethyl-1'-[[1-(oxan-4-ylmethyl)triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine].
What is the SMILES notation for 2-ethyl-1'-[[1-(oxan-4-ylmethyl)triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]?
The canonical SMILES for 2-ethyl-1'-[[1-(oxan-4-ylmethyl)triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] is CCc1cc2c(s1)CCOC21CCN(Cc2cn(CC3CCOCC3)nn2)CC1.
What is the InChIKey of 2-ethyl-1'-[[1-(oxan-4-ylmethyl)triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]?
The InChIKey is ULJBELMKUZRAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2S/c1-2-19-13-20-21(29-19)5-12-28-22(20)6-8-25(9-7-22)15-18-16-26(24-23-18)14-17-3-10-27-11-4-17/h13,16-17H,2-12,14-15H2,1H3.
What are the key properties of 2-ethyl-1'-[[1-(oxan-4-ylmethyl)triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]?
2-ethyl-1'-[[1-(oxan-4-ylmethyl)triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] has a molecular weight of 416.59 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1'-[[1-(oxan-4-ylmethyl)triazol-4-yl]methyl]spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine] is sourced from PubChem (CID 169138623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).