4-[(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)methyl]thiane 1-oxide

C22H31NO3S — CID 143841740

IUPAC4-[(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)methyl]thiane 1-oxide
SMILESO=S1CCC(Cc2ccc3c(c2)COC2(CCN(C4CCC4)CC2)O3)CC1
InChIInChI=1S/C22H31NO3S/c24-27-12-6-17(7-13-27)14-18-4-5-21-19(15-18)16-25-22(26-21)8-10-23(11-9-22)20-2-1-3-20/h4-5,15,17,20H,1-3,6-14,16H2
InChIKeyLCFVLAJBAVMPQI-UHFFFAOYSA-N
MW389.56 g/mol
LogP3.64
Rot. Bonds3

About 4-[(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)methyl]thiane 1-oxide

4-[(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)methyl]thiane 1-oxide (PubChem CID 143841740) has the molecular formula C22H31NO3S and a molecular weight of 389.56 g/mol. Its IUPAC name is 4-[(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)methyl]thiane 1-oxide.

Molecular Properties

Compound Name4-[(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)methyl]thiane 1-oxide
PubChem CID143841740
Molecular FormulaC22H31NO3S
Molecular Weight389.56 g/mol
Exact Mass389.20
IUPAC Name4-[(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)methyl]thiane 1-oxide
SMILESO=S1CCC(Cc2ccc3c(c2)COC2(CCN(C4CCC4)CC2)O3)CC1
InChIInChI=1S/C22H31NO3S/c24-27-12-6-17(7-13-27)14-18-4-5-21-19(15-18)16-25-22(26-21)8-10-23(11-9-22)20-2-1-3-20/h4-5,15,17,20H,1-3,6-14,16H2
InChIKeyLCFVLAJBAVMPQI-UHFFFAOYSA-N
XLogP3.64
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.56
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)methyl]thiane 1-oxide with MolForge

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Related Compounds

1'-cyclobutyl-6-[2-(5-methyl-4,5-dihydro-1,3-oxazol-2-yl)ethyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]
CID 58199119
[2-[(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)methyl]phenyl]-morpholin-4-ylmethanone
CID 58199309
2-[4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)phenyl]ethanol;formaldehyde;methanamine
CID 143841855
1'-cyclobutyl-6-(2-methylpyrazol-3-yl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]
CID 58199188
2-[2-[(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)amino]ethylamino]ethanol
CID 143841761
1-(4-chlorophenyl)-3-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)urea
CID 58199235
[1-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-3-(pyrrolidine-1-carbonyl)cyclobutyl] acetate
CID 58198885
5-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-6-methyl-1H-pyridin-2-one
CID 58199325
4-[(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)amino]-N-methylbenzamide
CID 58199006
(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-pyrimidin-5-ylmethanol
CID 58199093
4-(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-2-methylisoquinolin-1-one
CID 58198978
(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-7-yl)-pyrrolidin-1-ylmethanone
CID 58199416

Frequently Asked Questions

What is the IUPAC name of 4-[(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)methyl]thiane 1-oxide?
The IUPAC name of 4-[(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)methyl]thiane 1-oxide (CID 143841740) is 4-[(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)methyl]thiane 1-oxide.
What is the SMILES notation for 4-[(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)methyl]thiane 1-oxide?
The canonical SMILES for 4-[(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)methyl]thiane 1-oxide is O=S1CCC(Cc2ccc3c(c2)COC2(CCN(C4CCC4)CC2)O3)CC1.
What is the InChIKey of 4-[(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)methyl]thiane 1-oxide?
The InChIKey is LCFVLAJBAVMPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO3S/c24-27-12-6-17(7-13-27)14-18-4-5-21-19(15-18)16-25-22(26-21)8-10-23(11-9-22)20-2-1-3-20/h4-5,15,17,20H,1-3,6-14,16H2.
What are the key properties of 4-[(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)methyl]thiane 1-oxide?
4-[(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)methyl]thiane 1-oxide has a molecular weight of 389.56 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1'-cyclobutylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)methyl]thiane 1-oxide is sourced from PubChem (CID 143841740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).