[2-chloro-1'-(pyridin-3-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol;ethane

C20H27ClN2O2S — CID 169139183

IUPAC[2-chloro-1'-(pyridin-3-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol;ethane
SMILESCC.OCc1c(Cl)sc2c1CCOC21CCN(Cc2cccnc2)CC1
InChIInChI=1S/C18H21ClN2O2S.C2H6/c19-17-15(12-22)14-3-9-23-18(16(14)24-17)4-7-21(8-5-18)11-13-2-1-6-20-10-13;1-2/h1-2,6,10,22H,3-5,7-9,11-12H2;1-2H3
InChIKeySEBAIWAJRKICGO-UHFFFAOYSA-N
MW394.97 g/mol
LogP4.38
Rot. Bonds3

About [2-chloro-1'-(pyridin-3-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol;ethane

[2-chloro-1'-(pyridin-3-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol;ethane (PubChem CID 169139183) has the molecular formula C20H27ClN2O2S and a molecular weight of 394.97 g/mol. Its IUPAC name is [2-chloro-1'-(pyridin-3-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol;ethane.

Molecular Properties

Compound Name[2-chloro-1'-(pyridin-3-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol;ethane
PubChem CID169139183
Molecular FormulaC20H27ClN2O2S
Molecular Weight394.97 g/mol
Exact Mass394.15
IUPAC Name[2-chloro-1'-(pyridin-3-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol;ethane
SMILESCC.OCc1c(Cl)sc2c1CCOC21CCN(Cc2cccnc2)CC1
InChIInChI=1S/C18H21ClN2O2S.C2H6/c19-17-15(12-22)14-3-9-23-18(16(14)24-17)4-7-21(8-5-18)11-13-2-1-6-20-10-13;1-2/h1-2,6,10,22H,3-5,7-9,11-12H2;1-2H3
InChIKeySEBAIWAJRKICGO-UHFFFAOYSA-N
XLogP4.38
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.97
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2'S,7R)-2-chloro-2'-methyl-1'-(pyridin-3-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol
CID 170129428
[(2'S,7R)-2-chloro-2'-methyl-1'-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol
CID 169140283
3-[(4,4-difluoropiperidin-1-yl)methyl]pyridine
CID 117007748
4-pyridin-3-yl-1-(pyridin-3-ylmethyl)piperidin-4-ol
CID 126470029
9-[(4-methylphenyl)methyl]-3-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecane
CID 97370659
1-[1-hydroxy-2-[4-[[3-(hydroxymethyl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]ethyl]cyclopentan-1-ol
CID 169140219
1-[1-hydroxy-2-[4-[[3-(hydroxymethyl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]ethyl]cyclobutan-1-ol
CID 169139686
16-(pyridin-3-ylmethyl)-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
CID 11523230
N,N-dimethyl-2-[10-oxo-3-(pyridin-3-ylmethyl)-7-oxa-3,11-diazaspiro[5.6]dodecan-11-yl]acetamide
CID 155503725
3-(pyrrolidin-1-ylmethyl)pyridine;dihydrochloride
CID 119103446
1'-benzyl-1-methylspiro[6,7-dihydropyrano[3,4-d]pyrazole-4,4'-piperidine]
CID 25060565
1,1-dimethyl-3-[(4S)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]urea
CID 98897243

Frequently Asked Questions

What is the IUPAC name of [2-chloro-1'-(pyridin-3-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol;ethane?
The IUPAC name of [2-chloro-1'-(pyridin-3-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol;ethane (CID 169139183) is [2-chloro-1'-(pyridin-3-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol;ethane.
What is the SMILES notation for [2-chloro-1'-(pyridin-3-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol;ethane?
The canonical SMILES for [2-chloro-1'-(pyridin-3-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol;ethane is CC.OCc1c(Cl)sc2c1CCOC21CCN(Cc2cccnc2)CC1.
What is the InChIKey of [2-chloro-1'-(pyridin-3-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol;ethane?
The InChIKey is SEBAIWAJRKICGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O2S.C2H6/c19-17-15(12-22)14-3-9-23-18(16(14)24-17)4-7-21(8-5-18)11-13-2-1-6-20-10-13;1-2/h1-2,6,10,22H,3-5,7-9,11-12H2;1-2H3.
What are the key properties of [2-chloro-1'-(pyridin-3-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol;ethane?
[2-chloro-1'-(pyridin-3-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol;ethane has a molecular weight of 394.97 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-1'-(pyridin-3-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol;ethane is sourced from PubChem (CID 169139183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).