(3-hydroxycyclobutyl)-(2-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methanone

C22H25NO3S — CID 170512368

IUPAC(3-hydroxycyclobutyl)-(2-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methanone
SMILESO=C(C1CC(O)C1)N1CCC2(CC1)OCCc1cc(-c3ccccc3)sc12
InChIInChI=1S/C22H25NO3S/c24-18-12-17(13-18)21(25)23-9-7-22(8-10-23)20-16(6-11-26-22)14-19(27-20)15-4-2-1-3-5-15/h1-5,14,17-18,24H,6-13H2
InChIKeyXLKGUBOIQODROY-UHFFFAOYSA-N
MW383.51 g/mol
LogP3.58
Rot. Bonds2

About (3-hydroxycyclobutyl)-(2-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methanone

(3-hydroxycyclobutyl)-(2-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methanone (PubChem CID 170512368) has the molecular formula C22H25NO3S and a molecular weight of 383.51 g/mol. Its IUPAC name is (3-hydroxycyclobutyl)-(2-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methanone.

Molecular Properties

Compound Name(3-hydroxycyclobutyl)-(2-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methanone
PubChem CID170512368
Molecular FormulaC22H25NO3S
Molecular Weight383.51 g/mol
Exact Mass383.16
IUPAC Name(3-hydroxycyclobutyl)-(2-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methanone
SMILESO=C(C1CC(O)C1)N1CCC2(CC1)OCCc1cc(-c3ccccc3)sc12
InChIInChI=1S/C22H25NO3S/c24-18-12-17(13-18)21(25)23-9-7-22(8-10-23)20-16(6-11-26-22)14-19(27-20)15-4-2-1-3-5-15/h1-5,14,17-18,24H,6-13H2
InChIKeyXLKGUBOIQODROY-UHFFFAOYSA-N
XLogP3.58
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-(2-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methanone
CID 170504592
(1,1-dioxothiolan-3-yl)-(2-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methanone
CID 170509082
[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-(2-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methanone
CID 170512633
[(3S)-4-methylmorpholin-3-yl]-(2-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methanone
CID 170510703
1-[2-oxo-2-(2-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)ethyl]piperidin-2-one
CID 170507477
(3-methyl-1,2-oxazol-5-yl)-(2-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methanone
CID 170511751
1-[3-oxo-3-(2-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)propyl]pyrrolidin-2-one
CID 170508089
(2S)-2-amino-3-(1H-imidazol-5-yl)-1-(2-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)propan-1-one;dihydrochloride
CID 171710121
[(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methanone;hydrochloride
CID 171710143
oxan-4-yl-(2-pyrazin-2-ylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methanone
CID 170506293
cyclopropyl(spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methanone
CID 127770868
1'-(benzenesulfonyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxylic acid
CID 164696246

Frequently Asked Questions

What is the IUPAC name of (3-hydroxycyclobutyl)-(2-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methanone?
The IUPAC name of (3-hydroxycyclobutyl)-(2-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methanone (CID 170512368) is (3-hydroxycyclobutyl)-(2-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methanone.
What is the SMILES notation for (3-hydroxycyclobutyl)-(2-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methanone?
The canonical SMILES for (3-hydroxycyclobutyl)-(2-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methanone is O=C(C1CC(O)C1)N1CCC2(CC1)OCCc1cc(-c3ccccc3)sc12.
What is the InChIKey of (3-hydroxycyclobutyl)-(2-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methanone?
The InChIKey is XLKGUBOIQODROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3S/c24-18-12-17(13-18)21(25)23-9-7-22(8-10-23)20-16(6-11-26-22)14-19(27-20)15-4-2-1-3-5-15/h1-5,14,17-18,24H,6-13H2.
What are the key properties of (3-hydroxycyclobutyl)-(2-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methanone?
(3-hydroxycyclobutyl)-(2-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methanone has a molecular weight of 383.51 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxycyclobutyl)-(2-phenylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methanone is sourced from PubChem (CID 170512368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).