(2S)-2-(methylamino)-1-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)propan-1-one;hydrochloride

C21H27ClN2O2S — CID 171710739

IUPAC(2S)-2-(methylamino)-1-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)propan-1-one;hydrochloride
SMILESCN[C@@H](C)C(=O)N1CCC2(CC1)OCCc1sc(-c3ccccc3)cc12.Cl
InChIInChI=1S/C21H26N2O2S.ClH/c1-15(22-2)20(24)23-11-9-21(10-12-23)17-14-19(16-6-4-3-5-7-16)26-18(17)8-13-25-21;/h3-7,14-15,22H,8-13H2,1-2H3;1H/t15-;/m0./s1
InChIKeyYNHFLOUPPCKWGQ-RSAXXLAASA-N
MW406.98 g/mol
LogP3.84
Rot. Bonds3

About (2S)-2-(methylamino)-1-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)propan-1-one;hydrochloride

(2S)-2-(methylamino)-1-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)propan-1-one;hydrochloride (PubChem CID 171710739) has the molecular formula C21H27ClN2O2S and a molecular weight of 406.98 g/mol. Its IUPAC name is (2S)-2-(methylamino)-1-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S)-2-(methylamino)-1-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)propan-1-one;hydrochloride
PubChem CID171710739
Molecular FormulaC21H27ClN2O2S
Molecular Weight406.98 g/mol
Exact Mass406.15
IUPAC Name(2S)-2-(methylamino)-1-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)propan-1-one;hydrochloride
SMILESCN[C@@H](C)C(=O)N1CCC2(CC1)OCCc1sc(-c3ccccc3)cc12.Cl
InChIInChI=1S/C21H26N2O2S.ClH/c1-15(22-2)20(24)23-11-9-21(10-12-23)17-14-19(16-6-4-3-5-7-16)26-18(17)8-13-25-21;/h3-7,14-15,22H,8-13H2,1-2H3;1H/t15-;/m0./s1
InChIKeyYNHFLOUPPCKWGQ-RSAXXLAASA-N
XLogP3.84
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.98
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
N-[2-oxo-2-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)ethyl]methanesulfonamide
CID 170505071
(1-hydroxycyclopentyl)-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methanone
CID 170509649
[3-(hydroxymethyl)azetidin-3-yl]-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methanone
CID 170508387
(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
[(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
(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)-pyrazolo[1,5-a]pyrimidin-2-ylmethanone
CID 170510060
(2S)-2-(methylamino)-1-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylpropan-1-one;hydrochloride
CID 154915929
1-[2-(methylamino)propanoyl]-4-phenylpiperidine-4-carboxylic acid
CID 62639706
[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
(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-pyrazol-1-ylbutanoyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxylic acid
CID 164695218

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylamino)-1-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)propan-1-one;hydrochloride?
The IUPAC name of (2S)-2-(methylamino)-1-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)propan-1-one;hydrochloride (CID 171710739) is (2S)-2-(methylamino)-1-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)propan-1-one;hydrochloride.
What is the SMILES notation for (2S)-2-(methylamino)-1-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)propan-1-one;hydrochloride?
The canonical SMILES for (2S)-2-(methylamino)-1-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)propan-1-one;hydrochloride is CN[C@@H](C)C(=O)N1CCC2(CC1)OCCc1sc(-c3ccccc3)cc12.Cl.
What is the InChIKey of (2S)-2-(methylamino)-1-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)propan-1-one;hydrochloride?
The InChIKey is YNHFLOUPPCKWGQ-RSAXXLAASA-N. The full InChI is InChI=1S/C21H26N2O2S.ClH/c1-15(22-2)20(24)23-11-9-21(10-12-23)17-14-19(16-6-4-3-5-7-16)26-18(17)8-13-25-21;/h3-7,14-15,22H,8-13H2,1-2H3;1H/t15-;/m0./s1.
What are the key properties of (2S)-2-(methylamino)-1-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)propan-1-one;hydrochloride?
(2S)-2-(methylamino)-1-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)propan-1-one;hydrochloride has a molecular weight of 406.98 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methylamino)-1-(2-phenylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)propan-1-one;hydrochloride is sourced from PubChem (CID 171710739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).