N-[(4-ethylsulfonylphenyl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide

C21H26N2O4S2 — CID 135318412

IUPACN-[(4-ethylsulfonylphenyl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cc3c(s2)C2(CCNCC2)OCC3)cc1
InChIInChI=1S/C21H26N2O4S2/c1-2-29(25,26)17-5-3-15(4-6-17)14-23-20(24)18-13-16-7-12-27-21(19(16)28-18)8-10-22-11-9-21/h3-6,13,22H,2,7-12,14H2,1H3,(H,23,24)
InChIKeyQWZASEUUYLBSOH-UHFFFAOYSA-N
MW434.58 g/mol
LogP2.62
Rot. Bonds5

About N-[(4-ethylsulfonylphenyl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide

N-[(4-ethylsulfonylphenyl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide (PubChem CID 135318412) has the molecular formula C21H26N2O4S2 and a molecular weight of 434.58 g/mol. Its IUPAC name is N-[(4-ethylsulfonylphenyl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide.

Molecular Properties

Compound NameN-[(4-ethylsulfonylphenyl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
PubChem CID135318412
Molecular FormulaC21H26N2O4S2
Molecular Weight434.58 g/mol
Exact Mass434.13
IUPAC NameN-[(4-ethylsulfonylphenyl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cc3c(s2)C2(CCNCC2)OCC3)cc1
InChIInChI=1S/C21H26N2O4S2/c1-2-29(25,26)17-5-3-15(4-6-17)14-23-20(24)18-13-16-7-12-27-21(19(16)28-18)8-10-22-11-9-21/h3-6,13,22H,2,7-12,14H2,1H3,(H,23,24)
InChIKeyQWZASEUUYLBSOH-UHFFFAOYSA-N
XLogP2.62
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(5R)-N-[(4-ethylsulfonylphenyl)methyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide;hydrochloride
CID 146345949
N-[[4-(trifluoromethyl)phenyl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
CID 162630738
N-[(4-ethylsulfonylphenyl)methyl]-1'-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
CID 146345957
N-[(3-methylsulfanylphenyl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
CID 162628233
N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
CID 126644150
N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
CID 162634696
N-(2-morpholin-4-ylethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
CID 162634817
N-[2-(2-oxoimidazolidin-1-yl)ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
CID 162633332
N-(1,3-benzodioxol-5-ylmethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-2-carboxamide
CID 162626832
N-[(4-methylphenyl)methyl]-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
CID 142419321
(5S)-N-[(4-ethylsulfonylphenyl)methyl]-1'-[[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-5-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
CID 142419341
N-[(4-ethylsulfonylphenyl)methyl]-5-methyl-1'-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide
CID 142419349

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?
The IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide (CID 135318412) is N-[(4-ethylsulfonylphenyl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide.
What is the SMILES notation for N-[(4-ethylsulfonylphenyl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?
The canonical SMILES for N-[(4-ethylsulfonylphenyl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2cc3c(s2)C2(CCNCC2)OCC3)cc1.
What is the InChIKey of N-[(4-ethylsulfonylphenyl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?
The InChIKey is QWZASEUUYLBSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S2/c1-2-29(25,26)17-5-3-15(4-6-17)14-23-20(24)18-13-16-7-12-27-21(19(16)28-18)8-10-22-11-9-21/h3-6,13,22H,2,7-12,14H2,1H3,(H,23,24).
What are the key properties of N-[(4-ethylsulfonylphenyl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide?
N-[(4-ethylsulfonylphenyl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide has a molecular weight of 434.58 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylsulfonylphenyl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2-carboxamide is sourced from PubChem (CID 135318412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).