1-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea

C25H31N3O5S — CID 55911700

IUPAC1-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea
SMILESO=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)NC(c1ccc2c(c1)OCCO2)C1CC1
InChIInChI=1S/C25H31N3O5S/c29-25(27-24(19-6-7-19)20-8-11-22-23(16-20)33-15-14-32-22)26-17-18-4-9-21(10-5-18)34(30,31)28-12-2-1-3-13-28/h4-5,8-11,16,19,24H,1-3,6-7,12-15,17H2,(H2,26,27,29)
InChIKeyVUFBUXCTXLXWMT-UHFFFAOYSA-N
MW485.61 g/mol
LogP3.58
Rot. Bonds7

About 1-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea

1-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea (PubChem CID 55911700) has the molecular formula C25H31N3O5S and a molecular weight of 485.61 g/mol. Its IUPAC name is 1-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea.

Molecular Properties

Compound Name1-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea
PubChem CID55911700
Molecular FormulaC25H31N3O5S
Molecular Weight485.61 g/mol
Exact Mass485.20
IUPAC Name1-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea
SMILESO=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)NC(c1ccc2c(c1)OCCO2)C1CC1
InChIInChI=1S/C25H31N3O5S/c29-25(27-24(19-6-7-19)20-8-11-22-23(16-20)33-15-14-32-22)26-17-18-4-9-21(10-5-18)34(30,31)28-12-2-1-3-13-28/h4-5,8-11,16,19,24H,1-3,6-7,12-15,17H2,(H2,26,27,29)
InChIKeyVUFBUXCTXLXWMT-UHFFFAOYSA-N
XLogP3.58
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea with MolForge

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Related Compounds

1-cyclopropyl-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea
CID 51273906
1-[1-(4-bromophenyl)propyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea
CID 42928340
1-[1-(4-chlorophenyl)ethyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea
CID 42928242
1-(1-phenylethyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea
CID 42928204
N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 9406618
1-benzhydryl-3-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]urea
CID 60542651
N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-propanoylpiperidine-3-carboxamide
CID 55923131
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 25480504
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 26911264
N-[2-(cyclohexanecarbonylamino)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide
CID 55806478
(3R)-1-N-[(S)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]pyrrolidine-1,3-dicarboxamide
CID 94651536
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]urea
CID 42928280

Frequently Asked Questions

What is the IUPAC name of 1-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea?
The IUPAC name of 1-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea (CID 55911700) is 1-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea.
What is the SMILES notation for 1-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea?
The canonical SMILES for 1-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea is O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)NC(c1ccc2c(c1)OCCO2)C1CC1.
What is the InChIKey of 1-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea?
The InChIKey is VUFBUXCTXLXWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5S/c29-25(27-24(19-6-7-19)20-8-11-22-23(16-20)33-15-14-32-22)26-17-18-4-9-21(10-5-18)34(30,31)28-12-2-1-3-13-28/h4-5,8-11,16,19,24H,1-3,6-7,12-15,17H2,(H2,26,27,29).
What are the key properties of 1-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea?
1-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea has a molecular weight of 485.61 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea is sourced from PubChem (CID 55911700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).