2-(dimethylamino)-1-[2-(5-methoxy-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]ethanone

C21H27N3O3S — CID 170505539

IUPAC2-(dimethylamino)-1-[2-(5-methoxy-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]ethanone
SMILESCOc1ccc(-c2cc3c(s2)CCOC32CCN(C(=O)CN(C)C)CC2)nc1
InChIInChI=1S/C21H27N3O3S/c1-23(2)14-20(25)24-9-7-21(8-10-24)16-12-19(28-18(16)6-11-27-21)17-5-4-15(26-3)13-22-17/h4-5,12-13H,6-11,14H2,1-3H3
InChIKeyVKYQABWGMBWORS-UHFFFAOYSA-N
MW401.53 g/mol
LogP2.77
Rot. Bonds4

About 2-(dimethylamino)-1-[2-(5-methoxy-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]ethanone

2-(dimethylamino)-1-[2-(5-methoxy-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]ethanone (PubChem CID 170505539) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is 2-(dimethylamino)-1-[2-(5-methoxy-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]ethanone.

Molecular Properties

Compound Name2-(dimethylamino)-1-[2-(5-methoxy-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]ethanone
PubChem CID170505539
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name2-(dimethylamino)-1-[2-(5-methoxy-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]ethanone
SMILESCOc1ccc(-c2cc3c(s2)CCOC32CCN(C(=O)CN(C)C)CC2)nc1
InChIInChI=1S/C21H27N3O3S/c1-23(2)14-20(25)24-9-7-21(8-10-24)16-12-19(28-18(16)6-11-27-21)17-5-4-15(26-3)13-22-17/h4-5,12-13H,6-11,14H2,1-3H3
InChIKeyVKYQABWGMBWORS-UHFFFAOYSA-N
XLogP2.77
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(5-methoxy-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-[(2S)-oxolan-2-yl]methanone
CID 170508571
[2-(5-methoxy-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-(1-methylpyrazol-3-yl)methanone
CID 170507708
[2-(5-methoxy-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 170503122
4-[2-(5-methoxy-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-carbonyl]imidazolidin-2-one
CID 170510068
5-[2-(5-methoxy-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-carbonyl]-1H-pyrrole-3-carbonitrile
CID 170513012
1'-[(2,3-dimethylimidazol-4-yl)methyl]-2-(5-methoxy-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 170506266
6-[2-(5-aminopyrazin-2-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-carbonyl]-1H-pyridin-2-one
CID 170508626
[2-(5-aminopyrazin-2-yl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-(5-ethyl-4-methyl-1H-pyrazol-3-yl)methanone
CID 170507373
3-[2-oxo-2-(2-pyrazin-2-ylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)ethyl]imidazolidine-2,4-dione
CID 170505668
1'-(3-phenoxypropanoyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid
CID 164691144
1-[2-(6-amino-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]-2-(2-methylimidazol-1-yl)ethanone
CID 170507893
N-[2-oxo-2-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)ethyl]methanesulfonamide
CID 170505071

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-1-[2-(5-methoxy-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]ethanone?
The IUPAC name of 2-(dimethylamino)-1-[2-(5-methoxy-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]ethanone (CID 170505539) is 2-(dimethylamino)-1-[2-(5-methoxy-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]ethanone.
What is the SMILES notation for 2-(dimethylamino)-1-[2-(5-methoxy-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]ethanone?
The canonical SMILES for 2-(dimethylamino)-1-[2-(5-methoxy-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]ethanone is COc1ccc(-c2cc3c(s2)CCOC32CCN(C(=O)CN(C)C)CC2)nc1.
What is the InChIKey of 2-(dimethylamino)-1-[2-(5-methoxy-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]ethanone?
The InChIKey is VKYQABWGMBWORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-23(2)14-20(25)24-9-7-21(8-10-24)16-12-19(28-18(16)6-11-27-21)17-5-4-15(26-3)13-22-17/h4-5,12-13H,6-11,14H2,1-3H3.
What are the key properties of 2-(dimethylamino)-1-[2-(5-methoxy-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]ethanone?
2-(dimethylamino)-1-[2-(5-methoxy-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]ethanone has a molecular weight of 401.53 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-1-[2-(5-methoxy-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]ethanone is sourced from PubChem (CID 170505539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).