[3-(hydroxymethyl)azetidin-3-yl]-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methanone

C22H26N2O3S — CID 170508387

IUPAC[3-(hydroxymethyl)azetidin-3-yl]-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methanone
SMILESO=C(N1CCC2(CC1)OCCc1sc(-c3ccccc3)cc12)C1(CO)CNC1
InChIInChI=1S/C22H26N2O3S/c25-15-21(13-23-14-21)20(26)24-9-7-22(8-10-24)17-12-19(16-4-2-1-3-5-16)28-18(17)6-11-27-22/h1-5,12,23,25H,6-11,13-15H2
InChIKeyDDVUNGPEXNGPAG-UHFFFAOYSA-N
MW398.53 g/mol
LogP2.39
Rot. Bonds3

About [3-(hydroxymethyl)azetidin-3-yl]-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methanone

[3-(hydroxymethyl)azetidin-3-yl]-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methanone (PubChem CID 170508387) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is [3-(hydroxymethyl)azetidin-3-yl]-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methanone.

Molecular Properties

Compound Name[3-(hydroxymethyl)azetidin-3-yl]-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methanone
PubChem CID170508387
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name[3-(hydroxymethyl)azetidin-3-yl]-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methanone
SMILESO=C(N1CCC2(CC1)OCCc1sc(-c3ccccc3)cc12)C1(CO)CNC1
InChIInChI=1S/C22H26N2O3S/c25-15-21(13-23-14-21)20(26)24-9-7-22(8-10-24)17-12-19(16-4-2-1-3-5-16)28-18(17)6-11-27-22/h1-5,12,23,25H,6-11,13-15H2
InChIKeyDDVUNGPEXNGPAG-UHFFFAOYSA-N
XLogP2.39
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1-aminocyclopropyl)-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methanone
CID 170512831
(1-hydroxycyclopentyl)-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methanone
CID 170509649
N-[2-oxo-2-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)ethyl]methanesulfonamide
CID 170505071
(2S)-2-(methylamino)-1-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)propan-1-one;hydrochloride
CID 171710739
[(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
(2S)-2-amino-3-(1H-imidazol-5-yl)-1-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)propan-1-one;dihydrochloride
CID 171708212
(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)-pyrazolo[1,5-a]pyrimidin-2-ylmethanone
CID 170510060
(1-aminocyclobutyl)-[2-(6-amino-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methanone
CID 170504355
1-[2-(6-amino-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2-pyrrolidin-3-ylethanone
CID 170511659
[3-(hydroxymethyl)azetidin-3-yl]-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 162625391
[2-(6-amino-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-(2-amino-1,3-thiazol-5-yl)methanone
CID 170512477
(5S)-5-[2-[2-(6-amino-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2-oxoethyl]pyrrolidin-2-one
CID 170506576

Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)azetidin-3-yl]-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methanone?
The IUPAC name of [3-(hydroxymethyl)azetidin-3-yl]-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methanone (CID 170508387) is [3-(hydroxymethyl)azetidin-3-yl]-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methanone.
What is the SMILES notation for [3-(hydroxymethyl)azetidin-3-yl]-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methanone?
The canonical SMILES for [3-(hydroxymethyl)azetidin-3-yl]-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methanone is O=C(N1CCC2(CC1)OCCc1sc(-c3ccccc3)cc12)C1(CO)CNC1.
What is the InChIKey of [3-(hydroxymethyl)azetidin-3-yl]-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methanone?
The InChIKey is DDVUNGPEXNGPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S/c25-15-21(13-23-14-21)20(26)24-9-7-22(8-10-24)17-12-19(16-4-2-1-3-5-16)28-18(17)6-11-27-22/h1-5,12,23,25H,6-11,13-15H2.
What are the key properties of [3-(hydroxymethyl)azetidin-3-yl]-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methanone?
[3-(hydroxymethyl)azetidin-3-yl]-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methanone has a molecular weight of 398.53 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)azetidin-3-yl]-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methanone is sourced from PubChem (CID 170508387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).