(2,2-dimethyl-1,3-benzodioxol-4-yl) N-methyl-N-piperidin-1-ylsulfanylcarbamate

C16H22N2O4S — CID 88726504

IUPAC(2,2-dimethyl-1,3-benzodioxol-4-yl) N-methyl-N-piperidin-1-ylsulfanylcarbamate
SMILESCN(SN1CCCCC1)C(=O)Oc1cccc2c1OC(C)(C)O2
InChIInChI=1S/C16H22N2O4S/c1-16(2)21-13-9-7-8-12(14(13)22-16)20-15(19)17(3)23-18-10-5-4-6-11-18/h7-9H,4-6,10-11H2,1-3H3
InChIKeyFXNUKDXUMDAEBC-UHFFFAOYSA-N
MW338.43 g/mol
LogP3.67
Rot. Bonds3

About (2,2-dimethyl-1,3-benzodioxol-4-yl) N-methyl-N-piperidin-1-ylsulfanylcarbamate

(2,2-dimethyl-1,3-benzodioxol-4-yl) N-methyl-N-piperidin-1-ylsulfanylcarbamate (PubChem CID 88726504) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is (2,2-dimethyl-1,3-benzodioxol-4-yl) N-methyl-N-piperidin-1-ylsulfanylcarbamate.

Molecular Properties

Compound Name(2,2-dimethyl-1,3-benzodioxol-4-yl) N-methyl-N-piperidin-1-ylsulfanylcarbamate
PubChem CID88726504
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Name(2,2-dimethyl-1,3-benzodioxol-4-yl) N-methyl-N-piperidin-1-ylsulfanylcarbamate
SMILESCN(SN1CCCCC1)C(=O)Oc1cccc2c1OC(C)(C)O2
InChIInChI=1S/C16H22N2O4S/c1-16(2)21-13-9-7-8-12(14(13)22-16)20-15(19)17(3)23-18-10-5-4-6-11-18/h7-9H,4-6,10-11H2,1-3H3
InChIKeyFXNUKDXUMDAEBC-UHFFFAOYSA-N
XLogP3.67
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2,2-dimethyl-1,3-benzodioxol-4-yl) N-methyl-N-(4-methylphenyl)sulfanylcarbamate
CID 21481699
(2,2-dimethyl-1,3-benzodioxol-4-yl) acetate
CID 91551144
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-methyl-N-[methyl(propanoyl)amino]sulfanylcarbamate
CID 13160072
(3-propan-2-ylphenyl) N-methyl-N-morpholin-4-ylsulfanylcarbamate
CID 88617985
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-carbonochloridoyl-N-methylcarbamate
CID 13037458
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-[[[1-(dimethylamino)-3-methoxyimino-1-oxobutan-2-ylidene]amino]oxycarbonyl-methylamino]sulfanyl-N-methylcarbamate
CID 54183278
[2-(piperidin-1-ylmethyl)phenyl] N,N-dimethylcarbamate
CID 11043577
ethyl 2-[cyclohexyl-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanylamino]acetate
CID 3067975
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-(1,3-benzodioxol-5-ylsulfanyl)-N-methylcarbamate
CID 23620785
1-(butylamino)-3-[(2,2-dimethyl-1,3-benzodioxol-4-yl)oxy]propan-2-ol
CID 13323732
methyl 2,2-dimethyl-1,3-benzodioxole-4-carboxylate;morpholine
CID 70536999
carbamic acid;(2,2-dimethyl-3H-1-benzofuran-7-yl) N-(dibutylamino)sulfanyl-N-methylcarbamate
CID 87434791

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-1,3-benzodioxol-4-yl) N-methyl-N-piperidin-1-ylsulfanylcarbamate?
The IUPAC name of (2,2-dimethyl-1,3-benzodioxol-4-yl) N-methyl-N-piperidin-1-ylsulfanylcarbamate (CID 88726504) is (2,2-dimethyl-1,3-benzodioxol-4-yl) N-methyl-N-piperidin-1-ylsulfanylcarbamate.
What is the SMILES notation for (2,2-dimethyl-1,3-benzodioxol-4-yl) N-methyl-N-piperidin-1-ylsulfanylcarbamate?
The canonical SMILES for (2,2-dimethyl-1,3-benzodioxol-4-yl) N-methyl-N-piperidin-1-ylsulfanylcarbamate is CN(SN1CCCCC1)C(=O)Oc1cccc2c1OC(C)(C)O2.
What is the InChIKey of (2,2-dimethyl-1,3-benzodioxol-4-yl) N-methyl-N-piperidin-1-ylsulfanylcarbamate?
The InChIKey is FXNUKDXUMDAEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-16(2)21-13-9-7-8-12(14(13)22-16)20-15(19)17(3)23-18-10-5-4-6-11-18/h7-9H,4-6,10-11H2,1-3H3.
What are the key properties of (2,2-dimethyl-1,3-benzodioxol-4-yl) N-methyl-N-piperidin-1-ylsulfanylcarbamate?
(2,2-dimethyl-1,3-benzodioxol-4-yl) N-methyl-N-piperidin-1-ylsulfanylcarbamate has a molecular weight of 338.43 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-1,3-benzodioxol-4-yl) N-methyl-N-piperidin-1-ylsulfanylcarbamate is sourced from PubChem (CID 88726504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).