1-(1-methylsulfonylpiperidin-4-yl)-3-(pyridin-4-ylmethyl)urea

C13H20N4O3S — CID 110706203

IUPAC1-(1-methylsulfonylpiperidin-4-yl)-3-(pyridin-4-ylmethyl)urea
SMILESCS(=O)(=O)N1CCC(NC(=O)NCc2ccncc2)CC1
InChIInChI=1S/C13H20N4O3S/c1-21(19,20)17-8-4-12(5-9-17)16-13(18)15-10-11-2-6-14-7-3-11/h2-3,6-7,12H,4-5,8-10H2,1H3,(H2,15,16,18)
InChIKeyYZOSHEBAARZTEO-UHFFFAOYSA-N
MW312.39 g/mol
LogP0.30
Rot. Bonds4

About 1-(1-methylsulfonylpiperidin-4-yl)-3-(pyridin-4-ylmethyl)urea

1-(1-methylsulfonylpiperidin-4-yl)-3-(pyridin-4-ylmethyl)urea (PubChem CID 110706203) has the molecular formula C13H20N4O3S and a molecular weight of 312.39 g/mol. Its IUPAC name is 1-(1-methylsulfonylpiperidin-4-yl)-3-(pyridin-4-ylmethyl)urea.

Molecular Properties

Compound Name1-(1-methylsulfonylpiperidin-4-yl)-3-(pyridin-4-ylmethyl)urea
PubChem CID110706203
Molecular FormulaC13H20N4O3S
Molecular Weight312.39 g/mol
Exact Mass312.13
IUPAC Name1-(1-methylsulfonylpiperidin-4-yl)-3-(pyridin-4-ylmethyl)urea
SMILESCS(=O)(=O)N1CCC(NC(=O)NCc2ccncc2)CC1
InChIInChI=1S/C13H20N4O3S/c1-21(19,20)17-8-4-12(5-9-17)16-13(18)15-10-11-2-6-14-7-3-11/h2-3,6-7,12H,4-5,8-10H2,1H3,(H2,15,16,18)
InChIKeyYZOSHEBAARZTEO-UHFFFAOYSA-N
XLogP0.30
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-methylpyrrolidin-3-yl)-3-(pyridin-4-ylmethyl)urea
CID 72561982
1-(1-methylsulfonylpiperidin-4-yl)-3-(thiophen-2-ylmethyl)urea
CID 36509584
1-benzyl-3-(1-ethylsulfonylpiperidin-4-yl)urea
CID 32525222
1-(pyridin-4-ylmethyl)-3-[(3R)-pyrrolidin-3-yl]urea
CID 86276993
1-(3,3-diphenylpropyl)-3-(1-methylsulfonylpiperidin-4-yl)urea
CID 31989348
1-benzyl-3-(1-methylpiperidin-4-yl)urea
CID 11543306
1-(2-ethyl-2-hydroxybutyl)-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea
CID 136579762
1-methylsulfonyl-4-oxo-N-(pyridin-4-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199768
1-cyclopropyl-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea
CID 51273906
N-(1-methylsulfonylpiperidin-4-yl)pyridine-3-carboxamide
CID 3218770
(4S)-N-(1-methylsulfonylpiperidin-4-yl)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
CID 153011471
1-[6-(methylamino)-3-pyridinyl]-3-(1-methylsulfonylpiperidin-4-yl)urea
CID 53498208

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylsulfonylpiperidin-4-yl)-3-(pyridin-4-ylmethyl)urea?
The IUPAC name of 1-(1-methylsulfonylpiperidin-4-yl)-3-(pyridin-4-ylmethyl)urea (CID 110706203) is 1-(1-methylsulfonylpiperidin-4-yl)-3-(pyridin-4-ylmethyl)urea.
What is the SMILES notation for 1-(1-methylsulfonylpiperidin-4-yl)-3-(pyridin-4-ylmethyl)urea?
The canonical SMILES for 1-(1-methylsulfonylpiperidin-4-yl)-3-(pyridin-4-ylmethyl)urea is CS(=O)(=O)N1CCC(NC(=O)NCc2ccncc2)CC1.
What is the InChIKey of 1-(1-methylsulfonylpiperidin-4-yl)-3-(pyridin-4-ylmethyl)urea?
The InChIKey is YZOSHEBAARZTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-21(19,20)17-8-4-12(5-9-17)16-13(18)15-10-11-2-6-14-7-3-11/h2-3,6-7,12H,4-5,8-10H2,1H3,(H2,15,16,18).
What are the key properties of 1-(1-methylsulfonylpiperidin-4-yl)-3-(pyridin-4-ylmethyl)urea?
1-(1-methylsulfonylpiperidin-4-yl)-3-(pyridin-4-ylmethyl)urea has a molecular weight of 312.39 g/mol, XLogP of 0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylsulfonylpiperidin-4-yl)-3-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 110706203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).