1-(2-methyl-1,3-dioxoisoindol-5-yl)-3-(1-methylsulfonylpiperidin-4-yl)urea

C16H20N4O5S — CID 24664745

IUPAC1-(2-methyl-1,3-dioxoisoindol-5-yl)-3-(1-methylsulfonylpiperidin-4-yl)urea
SMILESCN1C(=O)c2ccc(NC(=O)NC3CCN(S(C)(=O)=O)CC3)cc2C1=O
InChIInChI=1S/C16H20N4O5S/c1-19-14(21)12-4-3-11(9-13(12)15(19)22)18-16(23)17-10-5-7-20(8-6-10)26(2,24)25/h3-4,9-10H,5-8H2,1-2H3,(H2,17,18,23)
InChIKeyLUYQPNCWODFODD-UHFFFAOYSA-N
MW380.43 g/mol
LogP0.46
Rot. Bonds3

About 1-(2-methyl-1,3-dioxoisoindol-5-yl)-3-(1-methylsulfonylpiperidin-4-yl)urea

1-(2-methyl-1,3-dioxoisoindol-5-yl)-3-(1-methylsulfonylpiperidin-4-yl)urea (PubChem CID 24664745) has the molecular formula C16H20N4O5S and a molecular weight of 380.43 g/mol. Its IUPAC name is 1-(2-methyl-1,3-dioxoisoindol-5-yl)-3-(1-methylsulfonylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-(2-methyl-1,3-dioxoisoindol-5-yl)-3-(1-methylsulfonylpiperidin-4-yl)urea
PubChem CID24664745
Molecular FormulaC16H20N4O5S
Molecular Weight380.43 g/mol
Exact Mass380.12
IUPAC Name1-(2-methyl-1,3-dioxoisoindol-5-yl)-3-(1-methylsulfonylpiperidin-4-yl)urea
SMILESCN1C(=O)c2ccc(NC(=O)NC3CCN(S(C)(=O)=O)CC3)cc2C1=O
InChIInChI=1S/C16H20N4O5S/c1-19-14(21)12-4-3-11(9-13(12)15(19)22)18-16(23)17-10-5-7-20(8-6-10)26(2,24)25/h3-4,9-10H,5-8H2,1-2H3,(H2,17,18,23)
InChIKeyLUYQPNCWODFODD-UHFFFAOYSA-N
XLogP0.46
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methyl-1,3-dioxoisoindol-5-yl)-3-[4-(trifluoromethyl)cyclohexyl]urea
CID 24664740
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-methylsulfonylpiperidin-4-yl)urea
CID 72865261
1-(3-chloro-4-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)urea
CID 110706232
1-[6-(methylamino)-3-pyridinyl]-3-(1-methylsulfonylpiperidin-4-yl)urea
CID 53498208
1-cyclohexyl-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea
CID 108872072
4-[(4-fluorosulfonyloxyphenyl)carbamoylamino]-1-methylsulfonylpiperidine
CID 118566531
2-(cyclopropylamino)-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide
CID 60661183
1-ethyl-3-(2-methyl-1,3-dioxoisoindol-5-yl)urea
CID 24664343
2-methyl-1,3-dioxo-N-(1-propylsulfonylpiperidin-4-yl)isoindole-5-carboxamide
CID 46456097
1-(5-methyl-1,2-oxazol-3-yl)-3-(1-methylsulfonylpiperidin-4-yl)urea
CID 24657976
2-(4-aminopiperidin-1-yl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide
CID 119908193
3-(cyclopropylamino)-N-(2-methyl-1,3-dioxoisoindol-5-yl)propanamide
CID 60841920

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1,3-dioxoisoindol-5-yl)-3-(1-methylsulfonylpiperidin-4-yl)urea?
The IUPAC name of 1-(2-methyl-1,3-dioxoisoindol-5-yl)-3-(1-methylsulfonylpiperidin-4-yl)urea (CID 24664745) is 1-(2-methyl-1,3-dioxoisoindol-5-yl)-3-(1-methylsulfonylpiperidin-4-yl)urea.
What is the SMILES notation for 1-(2-methyl-1,3-dioxoisoindol-5-yl)-3-(1-methylsulfonylpiperidin-4-yl)urea?
The canonical SMILES for 1-(2-methyl-1,3-dioxoisoindol-5-yl)-3-(1-methylsulfonylpiperidin-4-yl)urea is CN1C(=O)c2ccc(NC(=O)NC3CCN(S(C)(=O)=O)CC3)cc2C1=O.
What is the InChIKey of 1-(2-methyl-1,3-dioxoisoindol-5-yl)-3-(1-methylsulfonylpiperidin-4-yl)urea?
The InChIKey is LUYQPNCWODFODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O5S/c1-19-14(21)12-4-3-11(9-13(12)15(19)22)18-16(23)17-10-5-7-20(8-6-10)26(2,24)25/h3-4,9-10H,5-8H2,1-2H3,(H2,17,18,23).
What are the key properties of 1-(2-methyl-1,3-dioxoisoindol-5-yl)-3-(1-methylsulfonylpiperidin-4-yl)urea?
1-(2-methyl-1,3-dioxoisoindol-5-yl)-3-(1-methylsulfonylpiperidin-4-yl)urea has a molecular weight of 380.43 g/mol, XLogP of 0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1,3-dioxoisoindol-5-yl)-3-(1-methylsulfonylpiperidin-4-yl)urea is sourced from PubChem (CID 24664745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).