1-[2-(spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carbonyl)phenyl]-1,3-diazinane-2,4-dione

C22H23N3O4S — CID 163314677

IUPAC1-[2-(spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carbonyl)phenyl]-1,3-diazinane-2,4-dione
SMILESO=C1CCN(c2ccccc2C(=O)N2CCC3(CC2)OCCc2ccsc23)C(=O)N1
InChIInChI=1S/C22H23N3O4S/c26-18-5-10-25(21(28)23-18)17-4-2-1-3-16(17)20(27)24-11-8-22(9-12-24)19-15(6-13-29-22)7-14-30-19/h1-4,7,14H,5-6,8-13H2,(H,23,26,28)
InChIKeyQFSYPMKUZFMSRI-UHFFFAOYSA-N
MW425.51 g/mol
LogP2.90
Rot. Bonds2

About 1-[2-(spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carbonyl)phenyl]-1,3-diazinane-2,4-dione

1-[2-(spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carbonyl)phenyl]-1,3-diazinane-2,4-dione (PubChem CID 163314677) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is 1-[2-(spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carbonyl)phenyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[2-(spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carbonyl)phenyl]-1,3-diazinane-2,4-dione
PubChem CID163314677
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Name1-[2-(spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carbonyl)phenyl]-1,3-diazinane-2,4-dione
SMILESO=C1CCN(c2ccccc2C(=O)N2CCC3(CC2)OCCc2ccsc23)C(=O)N1
InChIInChI=1S/C22H23N3O4S/c26-18-5-10-25(21(28)23-18)17-4-2-1-3-16(17)20(27)24-11-8-22(9-12-24)19-15(6-13-29-22)7-14-30-19/h1-4,7,14H,5-6,8-13H2,(H,23,26,28)
InChIKeyQFSYPMKUZFMSRI-UHFFFAOYSA-N
XLogP2.90
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2,3-difluorophenyl)-spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-ylmethanone
CID 135101219
6-ethyl-1,5-dimethyl-3-(spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carbonyl)pyridin-2-one
CID 163304951
cyclopropyl(spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methanone
CID 127770868
(5-cyclohexyl-1H-pyrazol-4-yl)-spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-ylmethanone
CID 163317492
(4-methyl-1,3-oxazol-5-yl)-spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-ylmethanone
CID 163304672
4-(spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carbonyl)benzenesulfonamide
CID 163309965
(2,4-dimethyl-1,3-thiazol-5-yl)-spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-ylmethanone
CID 135095839
[(2S,4R)-4-hydroxypyrrolidin-2-yl]-spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-ylmethanone;hydrochloride
CID 154918492
(5-propyl-1H-pyrazol-3-yl)-spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-ylmethanone
CID 135102517
(1-methylpyrazolo[4,5-b]pyridin-6-yl)-spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-ylmethanone
CID 163305731
[4-(1,3-oxazol-5-yl)phenyl]-spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-ylmethanone
CID 163318328
2,3-dihydro-1,4-benzodioxin-5-yl(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methanone
CID 135118300

Frequently Asked Questions

What is the IUPAC name of 1-[2-(spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carbonyl)phenyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[2-(spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carbonyl)phenyl]-1,3-diazinane-2,4-dione (CID 163314677) is 1-[2-(spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carbonyl)phenyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[2-(spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carbonyl)phenyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[2-(spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carbonyl)phenyl]-1,3-diazinane-2,4-dione is O=C1CCN(c2ccccc2C(=O)N2CCC3(CC2)OCCc2ccsc23)C(=O)N1.
What is the InChIKey of 1-[2-(spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carbonyl)phenyl]-1,3-diazinane-2,4-dione?
The InChIKey is QFSYPMKUZFMSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c26-18-5-10-25(21(28)23-18)17-4-2-1-3-16(17)20(27)24-11-8-22(9-12-24)19-15(6-13-29-22)7-14-30-19/h1-4,7,14H,5-6,8-13H2,(H,23,26,28).
What are the key properties of 1-[2-(spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carbonyl)phenyl]-1,3-diazinane-2,4-dione?
1-[2-(spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carbonyl)phenyl]-1,3-diazinane-2,4-dione has a molecular weight of 425.51 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-carbonyl)phenyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 163314677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).