1-(1-methylsulfonylpiperidin-3-yl)-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea

C18H25N3O5S — CID 47745176

IUPAC1-(1-methylsulfonylpiperidin-3-yl)-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
SMILESCS(=O)(=O)N1CCCC(NC(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)C1
InChIInChI=1S/C18H25N3O5S/c1-27(23,24)21-10-4-5-14(12-21)20-17(22)19-13-6-7-15-16(11-13)26-18(25-15)8-2-3-9-18/h6-7,11,14H,2-5,8-10,12H2,1H3,(H2,19,20,22)
InChIKeyZOWJORDGAHHVPJ-UHFFFAOYSA-N
MW395.48 g/mol
LogP2.27
Rot. Bonds3

About 1-(1-methylsulfonylpiperidin-3-yl)-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea

1-(1-methylsulfonylpiperidin-3-yl)-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea (PubChem CID 47745176) has the molecular formula C18H25N3O5S and a molecular weight of 395.48 g/mol. Its IUPAC name is 1-(1-methylsulfonylpiperidin-3-yl)-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea.

Molecular Properties

Compound Name1-(1-methylsulfonylpiperidin-3-yl)-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
PubChem CID47745176
Molecular FormulaC18H25N3O5S
Molecular Weight395.48 g/mol
Exact Mass395.15
IUPAC Name1-(1-methylsulfonylpiperidin-3-yl)-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
SMILESCS(=O)(=O)N1CCCC(NC(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)C1
InChIInChI=1S/C18H25N3O5S/c1-27(23,24)21-10-4-5-14(12-21)20-17(22)19-13-6-7-15-16(11-13)26-18(25-15)8-2-3-9-18/h6-7,11,14H,2-5,8-10,12H2,1H3,(H2,19,20,22)
InChIKeyZOWJORDGAHHVPJ-UHFFFAOYSA-N
XLogP2.27
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(1-methylsulfonylpiperidin-3-yl)-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea with MolForge

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-[(3R)-1-methylsulfonylpiperidin-3-yl]urea
CID 94779230
1-(4-methylphenyl)-3-[(3S)-1-methylsulfonylpiperidin-3-yl]urea
CID 94779137
1-propylsulfonyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpiperidine-3-carboxamide
CID 55647241
1-(3-ethynylphenyl)-3-[(3S)-1-methylsulfonylpiperidin-3-yl]urea
CID 95193485
(3R)-1-(4-methoxyphenyl)sulfonyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpiperidine-3-carboxamide
CID 41210244
1-[2-(3-methylpiperidin-1-yl)propyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
CID 55696095
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-methylsulfonylpiperidin-4-yl)urea
CID 72865261
1-cyclopropyl-3-[(3R)-1-methylsulfonylpiperidin-3-yl]urea
CID 94211342
(2S)-1-(2-methylpropanoyl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpyrrolidine-2-carboxamide
CID 94589763
1-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-3-[4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcarbamoylamino)butyl]urea
CID 46786136
(2S)-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-1-methylsulfonylpiperidine-2-carboxamide
CID 94210182
1-(1-methylsulfonylpiperidin-3-yl)-3-(4-methylthiophen-3-yl)urea
CID 136516934

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylsulfonylpiperidin-3-yl)-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea?
The IUPAC name of 1-(1-methylsulfonylpiperidin-3-yl)-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea (CID 47745176) is 1-(1-methylsulfonylpiperidin-3-yl)-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea.
What is the SMILES notation for 1-(1-methylsulfonylpiperidin-3-yl)-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea?
The canonical SMILES for 1-(1-methylsulfonylpiperidin-3-yl)-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea is CS(=O)(=O)N1CCCC(NC(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)C1.
What is the InChIKey of 1-(1-methylsulfonylpiperidin-3-yl)-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea?
The InChIKey is ZOWJORDGAHHVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O5S/c1-27(23,24)21-10-4-5-14(12-21)20-17(22)19-13-6-7-15-16(11-13)26-18(25-15)8-2-3-9-18/h6-7,11,14H,2-5,8-10,12H2,1H3,(H2,19,20,22).
What are the key properties of 1-(1-methylsulfonylpiperidin-3-yl)-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea?
1-(1-methylsulfonylpiperidin-3-yl)-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea has a molecular weight of 395.48 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylsulfonylpiperidin-3-yl)-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea is sourced from PubChem (CID 47745176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).