3-[1-(3-cyanophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea

C20H29N5O3S — CID 10223847

IUPAC3-[1-(3-cyanophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea
SMILESCN(C(=O)NC1CCN(c2cccc(C#N)c2)CC1)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C20H29N5O3S/c1-23(18-8-12-25(13-9-18)29(2,27)28)20(26)22-17-6-10-24(11-7-17)19-5-3-4-16(14-19)15-21/h3-5,14,17-18H,6-13H2,1-2H3,(H,22,26)
InChIKeyCIVVEZUMLRAOGF-UHFFFAOYSA-N
MW419.55 g/mol
LogP1.59
Rot. Bonds4

About 3-[1-(3-cyanophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea

3-[1-(3-cyanophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea (PubChem CID 10223847) has the molecular formula C20H29N5O3S and a molecular weight of 419.55 g/mol. Its IUPAC name is 3-[1-(3-cyanophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea.

Molecular Properties

Compound Name3-[1-(3-cyanophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea
PubChem CID10223847
Molecular FormulaC20H29N5O3S
Molecular Weight419.55 g/mol
Exact Mass419.20
IUPAC Name3-[1-(3-cyanophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea
SMILESCN(C(=O)NC1CCN(c2cccc(C#N)c2)CC1)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C20H29N5O3S/c1-23(18-8-12-25(13-9-18)29(2,27)28)20(26)22-17-6-10-24(11-7-17)19-5-3-4-16(14-19)15-21/h3-5,14,17-18H,6-13H2,1-2H3,(H,22,26)
InChIKeyCIVVEZUMLRAOGF-UHFFFAOYSA-N
XLogP1.59
TPSA96.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-Benzyl-1-[3-(3-cyanophenylaminocarbonylamino)prop-1-yl]piperidine
CID 9842640
3-[1-(3-Fluorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea
CID 10112368
3-[1-(3,5-Difluorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea
CID 10181110
1-Methyl-3-[1-(3-methylphenyl)piperidin-4-yl]-1-(1-methylsulfonylpiperidin-4-yl)urea
CID 10223183
1-Methyl-3-[1-(2-methylphenyl)piperidin-4-yl]-1-(1-methylsulfonylpiperidin-4-yl)urea
CID 20610103
1-Methyl-1-(1-methylsulfonylpiperidin-4-yl)-3-(1-phenylpiperidin-4-yl)urea
CID 20610104
3-[1-(2-Fluorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea
CID 20610110
3-[1-(3,4-Difluorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea
CID 20610111
3-[1-(4-Fluorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea
CID 20610119
1-[3-(3-Benzyl-piperidin-1-yl)-propyl]-3-(3-cyano-phenyl)-urea
CID 22393315
1-(3-Cyano-phenyl)-3-{3-[4-(4-methyl-benzyl)-piperidin-1-yl]-propyl}-urea
CID 22393370
(+/-)1-(2-((2R,4R)-4-benzylpiperidin-2-yl)ethyl)-3-(3-cyanophenyl)urea
CID 44419322

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-cyanophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea?
The IUPAC name of 3-[1-(3-cyanophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea (CID 10223847) is 3-[1-(3-cyanophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea.
What is the SMILES notation for 3-[1-(3-cyanophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea?
The canonical SMILES for 3-[1-(3-cyanophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea is CN(C(=O)NC1CCN(c2cccc(C#N)c2)CC1)C1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 3-[1-(3-cyanophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea?
The InChIKey is CIVVEZUMLRAOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O3S/c1-23(18-8-12-25(13-9-18)29(2,27)28)20(26)22-17-6-10-24(11-7-17)19-5-3-4-16(14-19)15-21/h3-5,14,17-18H,6-13H2,1-2H3,(H,22,26).
What are the key properties of 3-[1-(3-cyanophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea?
3-[1-(3-cyanophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea has a molecular weight of 419.55 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-cyanophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea is sourced from PubChem (CID 10223847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).