1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1-ethylsulfonylpiperidin-4-yl)urea

C17H25N3O5S — CID 47024868

IUPAC1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1-ethylsulfonylpiperidin-4-yl)urea
SMILESCCS(=O)(=O)N1CCC(NC(=O)NCC2COc3ccccc3O2)CC1
InChIInChI=1S/C17H25N3O5S/c1-2-26(22,23)20-9-7-13(8-10-20)19-17(21)18-11-14-12-24-15-5-3-4-6-16(15)25-14/h3-6,13-14H,2,7-12H2,1H3,(H2,18,19,21)
InChIKeyGLLQPZDGJWTQIF-UHFFFAOYSA-N
MW383.47 g/mol
LogP0.94
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1-ethylsulfonylpiperidin-4-yl)urea

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1-ethylsulfonylpiperidin-4-yl)urea (PubChem CID 47024868) has the molecular formula C17H25N3O5S and a molecular weight of 383.47 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1-ethylsulfonylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1-ethylsulfonylpiperidin-4-yl)urea
PubChem CID47024868
Molecular FormulaC17H25N3O5S
Molecular Weight383.47 g/mol
Exact Mass383.15
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1-ethylsulfonylpiperidin-4-yl)urea
SMILESCCS(=O)(=O)N1CCC(NC(=O)NCC2COc3ccccc3O2)CC1
InChIInChI=1S/C17H25N3O5S/c1-2-26(22,23)20-9-7-13(8-10-20)19-17(21)18-11-14-12-24-15-5-3-4-6-16(15)25-14/h3-6,13-14H,2,7-12H2,1H3,(H2,18,19,21)
InChIKeyGLLQPZDGJWTQIF-UHFFFAOYSA-N
XLogP0.94
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1-ethylsulfonylpiperidin-4-yl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoylamino]piperidine-1-carboxylate
CID 38160699
1-cyclohexyl-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea
CID 5057406
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]urea
CID 138009909
1-benzyl-3-(1-ethylsulfonylpiperidin-4-yl)urea
CID 32525222
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544
(2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125076327
1-[(4-chlorophenyl)methylsulfonyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine-4-carboxamide
CID 133250650
1-[(4-bromophenyl)methylsulfonyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine-4-carboxamide
CID 133250652
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea
CID 108914844
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7215038
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-phenylurea
CID 4738249
1-cyclopropyl-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]thiourea
CID 7944367

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1-ethylsulfonylpiperidin-4-yl)urea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1-ethylsulfonylpiperidin-4-yl)urea (CID 47024868) is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1-ethylsulfonylpiperidin-4-yl)urea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1-ethylsulfonylpiperidin-4-yl)urea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1-ethylsulfonylpiperidin-4-yl)urea is CCS(=O)(=O)N1CCC(NC(=O)NCC2COc3ccccc3O2)CC1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1-ethylsulfonylpiperidin-4-yl)urea?
The InChIKey is GLLQPZDGJWTQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O5S/c1-2-26(22,23)20-9-7-13(8-10-20)19-17(21)18-11-14-12-24-15-5-3-4-6-16(15)25-14/h3-6,13-14H,2,7-12H2,1H3,(H2,18,19,21).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1-ethylsulfonylpiperidin-4-yl)urea?
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1-ethylsulfonylpiperidin-4-yl)urea has a molecular weight of 383.47 g/mol, XLogP of 0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1-ethylsulfonylpiperidin-4-yl)urea is sourced from PubChem (CID 47024868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).