1-(6-thiophen-2-ylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl)ethanone

C18H19NO3S — CID 126472139

IUPAC1-(6-thiophen-2-ylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl)ethanone
SMILESCC(=O)N1CCC2(CC1)OCc1cc(-c3cccs3)ccc1O2
InChIInChI=1S/C18H19NO3S/c1-13(20)19-8-6-18(7-9-19)21-12-15-11-14(4-5-16(15)22-18)17-3-2-10-23-17/h2-5,10-11H,6-9,12H2,1H3
InChIKeySBBMKTYWWHCTQB-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.66
Rot. Bonds1

About 1-(6-thiophen-2-ylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl)ethanone

1-(6-thiophen-2-ylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl)ethanone (PubChem CID 126472139) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is 1-(6-thiophen-2-ylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl)ethanone.

Molecular Properties

Compound Name1-(6-thiophen-2-ylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl)ethanone
PubChem CID126472139
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name1-(6-thiophen-2-ylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl)ethanone
SMILESCC(=O)N1CCC2(CC1)OCc1cc(-c3cccs3)ccc1O2
InChIInChI=1S/C18H19NO3S/c1-13(20)19-8-6-18(7-9-19)21-12-15-11-14(4-5-16(15)22-18)17-3-2-10-23-17/h2-5,10-11H,6-9,12H2,1H3
InChIKeySBBMKTYWWHCTQB-UHFFFAOYSA-N
XLogP3.66
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[6-(4-hydroxyphenyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]ethanone
CID 126473308
cyclopropyl-(6-pyridin-3-ylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl)methanone
CID 135141602
2-[6-(furan-2-yl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-carbonyl]cyclobutane-1-carboxylic acid
CID 126472155
ethyl 6-quinolin-7-ylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-carboxylate
CID 135125393
[6-(furan-2-yl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl]-(3-methoxyphenyl)methanone
CID 126472439
6-(4-methoxyphenyl)-1'-methylspiro[4H-1,3-benzodioxine-2,4'-piperidine]
CID 126475482
ethyl 6-(4-methylquinolin-3-yl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-carboxylate
CID 135125244
1-(6-chlorospiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl)-2-phenylethanone
CID 126471832
tert-butyl 6-[3-(2-anilino-2-oxoethoxy)phenyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-carboxylate
CID 58711769
1-[2-(4-thiophen-2-ylbenzoyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone
CID 97448869
(3,4-difluorophenyl)-spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-ylmethanone
CID 126474186
4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-2,6-difluoro-N-methylbenzamide
CID 58199503

Frequently Asked Questions

What is the IUPAC name of 1-(6-thiophen-2-ylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl)ethanone?
The IUPAC name of 1-(6-thiophen-2-ylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl)ethanone (CID 126472139) is 1-(6-thiophen-2-ylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl)ethanone.
What is the SMILES notation for 1-(6-thiophen-2-ylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl)ethanone?
The canonical SMILES for 1-(6-thiophen-2-ylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl)ethanone is CC(=O)N1CCC2(CC1)OCc1cc(-c3cccs3)ccc1O2.
What is the InChIKey of 1-(6-thiophen-2-ylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl)ethanone?
The InChIKey is SBBMKTYWWHCTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-13(20)19-8-6-18(7-9-19)21-12-15-11-14(4-5-16(15)22-18)17-3-2-10-23-17/h2-5,10-11H,6-9,12H2,1H3.
What are the key properties of 1-(6-thiophen-2-ylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl)ethanone?
1-(6-thiophen-2-ylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl)ethanone has a molecular weight of 329.42 g/mol, XLogP of 3.66, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-thiophen-2-ylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl)ethanone is sourced from PubChem (CID 126472139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).