1-methyl-1-(1-methylsulfonylpiperidin-4-yl)-3-(1-phenylpiperidin-4-yl)urea

C19H30N4O3S — CID 20610104

IUPAC1-methyl-1-(1-methylsulfonylpiperidin-4-yl)-3-(1-phenylpiperidin-4-yl)urea
SMILESCN(C(=O)NC1CCN(c2ccccc2)CC1)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C19H30N4O3S/c1-21(17-10-14-23(15-11-17)27(2,25)26)19(24)20-16-8-12-22(13-9-16)18-6-4-3-5-7-18/h3-7,16-17H,8-15H2,1-2H3,(H,20,24)
InChIKeyWIBUFCWXXFXYBJ-UHFFFAOYSA-N
MW394.54 g/mol
LogP1.72
Rot. Bonds4

About 1-methyl-1-(1-methylsulfonylpiperidin-4-yl)-3-(1-phenylpiperidin-4-yl)urea

1-methyl-1-(1-methylsulfonylpiperidin-4-yl)-3-(1-phenylpiperidin-4-yl)urea (PubChem CID 20610104) has the molecular formula C19H30N4O3S and a molecular weight of 394.54 g/mol. Its IUPAC name is 1-methyl-1-(1-methylsulfonylpiperidin-4-yl)-3-(1-phenylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-methyl-1-(1-methylsulfonylpiperidin-4-yl)-3-(1-phenylpiperidin-4-yl)urea
PubChem CID20610104
Molecular FormulaC19H30N4O3S
Molecular Weight394.54 g/mol
Exact Mass394.20
IUPAC Name1-methyl-1-(1-methylsulfonylpiperidin-4-yl)-3-(1-phenylpiperidin-4-yl)urea
SMILESCN(C(=O)NC1CCN(c2ccccc2)CC1)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C19H30N4O3S/c1-21(17-10-14-23(15-11-17)27(2,25)26)19(24)20-16-8-12-22(13-9-16)18-6-4-3-5-7-18/h3-7,16-17H,8-15H2,1-2H3,(H,20,24)
InChIKeyWIBUFCWXXFXYBJ-UHFFFAOYSA-N
XLogP1.72
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(1-methylsulfonylpiperidin-4-yl)-3-(1-phenylpiperidin-4-yl)urea?
The IUPAC name of 1-methyl-1-(1-methylsulfonylpiperidin-4-yl)-3-(1-phenylpiperidin-4-yl)urea (CID 20610104) is 1-methyl-1-(1-methylsulfonylpiperidin-4-yl)-3-(1-phenylpiperidin-4-yl)urea.
What is the SMILES notation for 1-methyl-1-(1-methylsulfonylpiperidin-4-yl)-3-(1-phenylpiperidin-4-yl)urea?
The canonical SMILES for 1-methyl-1-(1-methylsulfonylpiperidin-4-yl)-3-(1-phenylpiperidin-4-yl)urea is CN(C(=O)NC1CCN(c2ccccc2)CC1)C1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 1-methyl-1-(1-methylsulfonylpiperidin-4-yl)-3-(1-phenylpiperidin-4-yl)urea?
The InChIKey is WIBUFCWXXFXYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3S/c1-21(17-10-14-23(15-11-17)27(2,25)26)19(24)20-16-8-12-22(13-9-16)18-6-4-3-5-7-18/h3-7,16-17H,8-15H2,1-2H3,(H,20,24).
What are the key properties of 1-methyl-1-(1-methylsulfonylpiperidin-4-yl)-3-(1-phenylpiperidin-4-yl)urea?
1-methyl-1-(1-methylsulfonylpiperidin-4-yl)-3-(1-phenylpiperidin-4-yl)urea has a molecular weight of 394.54 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(1-methylsulfonylpiperidin-4-yl)-3-(1-phenylpiperidin-4-yl)urea is sourced from PubChem (CID 20610104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).