N-[4-[[(2'S,7R)-2-chloro-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]phenyl]acetamide

C21H25ClN2O2S — CID 170128898

IUPACN-[4-[[(2'S,7R)-2-chloro-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CN2CC[C@]3(C[C@@H]2C)OCCc2cc(Cl)sc23)cc1
InChIInChI=1S/C21H25ClN2O2S/c1-14-12-21(20-17(7-10-26-21)11-19(22)27-20)8-9-24(14)13-16-3-5-18(6-4-16)23-15(2)25/h3-6,11,14H,7-10,12-13H2,1-2H3,(H,23,25)/t14-,21+/m0/s1
InChIKeyMGMFSFVATHUQMO-LHSJRXKWSA-N
MW404.96 g/mol
LogP4.81
Rot. Bonds3

About N-[4-[[(2'S,7R)-2-chloro-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]phenyl]acetamide

N-[4-[[(2'S,7R)-2-chloro-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]phenyl]acetamide (PubChem CID 170128898) has the molecular formula C21H25ClN2O2S and a molecular weight of 404.96 g/mol. Its IUPAC name is N-[4-[[(2'S,7R)-2-chloro-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[(2'S,7R)-2-chloro-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]phenyl]acetamide
PubChem CID170128898
Molecular FormulaC21H25ClN2O2S
Molecular Weight404.96 g/mol
Exact Mass404.13
IUPAC NameN-[4-[[(2'S,7R)-2-chloro-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CN2CC[C@]3(C[C@@H]2C)OCCc2cc(Cl)sc23)cc1
InChIInChI=1S/C21H25ClN2O2S/c1-14-12-21(20-17(7-10-26-21)11-19(22)27-20)8-9-24(14)13-16-3-5-18(6-4-16)23-15(2)25/h3-6,11,14H,7-10,12-13H2,1-2H3,(H,23,25)/t14-,21+/m0/s1
InChIKeyMGMFSFVATHUQMO-LHSJRXKWSA-N
XLogP4.81
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.96
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2'S,7R)-2-chloro-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]-2,2,2-trifluoroethanone
CID 169140386
(2'S)-2-chloro-2'-methyl-1'-[[1-(2-methylsulfonylethyl)triazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 169139415
N-[4-[3-(2-chlorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)-3-oxopropyl]phenyl]prop-2-enamide
CID 166422006
(2'S,7R)-2-(ethoxymethyl)-2'-methyl-1'-[[1-(2-methylsulfonylethyl)pyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 169139244
(1R,2'S)-7-chloro-2'-methyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[3,4-dihydroisochromene-1,4'-piperidine]
CID 169138083
4-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]oxan-4-ol
CID 170128798
2-[[4-[[(1R,2'S)-7-chloro-2'-methylspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl]methyl]pyrazol-1-yl]methyl]-2-methylpropane-1,3-diol
CID 169138418
[(2'S,7R)-2-chloro-2'-methyl-1'-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-3-yl]methanol
CID 169140283
1-[(4-acetamidophenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106745496
N-[3-[[(2'S,7R)-2-(2,2-difluoroethyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]cyclobutyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 169140045
2-chloro-1'-(1H-pyrazol-4-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 58268631
(2'S,4R,7R)-2-chloro-1'-(3-hydroxybutyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
CID 176762378

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2'S,7R)-2-chloro-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]phenyl]acetamide?
The IUPAC name of N-[4-[[(2'S,7R)-2-chloro-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]phenyl]acetamide (CID 170128898) is N-[4-[[(2'S,7R)-2-chloro-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[(2'S,7R)-2-chloro-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[(2'S,7R)-2-chloro-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]phenyl]acetamide is CC(=O)Nc1ccc(CN2CC[C@]3(C[C@@H]2C)OCCc2cc(Cl)sc23)cc1.
What is the InChIKey of N-[4-[[(2'S,7R)-2-chloro-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]phenyl]acetamide?
The InChIKey is MGMFSFVATHUQMO-LHSJRXKWSA-N. The full InChI is InChI=1S/C21H25ClN2O2S/c1-14-12-21(20-17(7-10-26-21)11-19(22)27-20)8-9-24(14)13-16-3-5-18(6-4-16)23-15(2)25/h3-6,11,14H,7-10,12-13H2,1-2H3,(H,23,25)/t14-,21+/m0/s1.
What are the key properties of N-[4-[[(2'S,7R)-2-chloro-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]phenyl]acetamide?
N-[4-[[(2'S,7R)-2-chloro-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]phenyl]acetamide has a molecular weight of 404.96 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2'S,7R)-2-chloro-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]phenyl]acetamide is sourced from PubChem (CID 170128898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).