1-[4-(3,5-diethylpiperidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea

C22H30N4O3S — CID 123334685

IUPAC1-[4-(3,5-diethylpiperidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCCC1CC(CC)CN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)C1
InChIInChI=1S/C22H30N4O3S/c1-3-17-12-18(4-2)16-26(15-17)30(28,29)21-9-7-20(8-10-21)25-22(27)24-14-19-6-5-11-23-13-19/h5-11,13,17-18H,3-4,12,14-16H2,1-2H3,(H2,24,25,27)
InChIKeyZIWKGMDDQTWHAD-UHFFFAOYSA-N
MW430.57 g/mol
LogP3.85
Rot. Bonds7

About 1-[4-(3,5-diethylpiperidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-(3,5-diethylpiperidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 123334685) has the molecular formula C22H30N4O3S and a molecular weight of 430.57 g/mol. Its IUPAC name is 1-[4-(3,5-diethylpiperidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-(3,5-diethylpiperidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID123334685
Molecular FormulaC22H30N4O3S
Molecular Weight430.57 g/mol
Exact Mass430.20
IUPAC Name1-[4-(3,5-diethylpiperidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCCC1CC(CC)CN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)C1
InChIInChI=1S/C22H30N4O3S/c1-3-17-12-18(4-2)16-26(15-17)30(28,29)21-9-7-20(8-10-21)25-22(27)24-14-19-6-5-11-23-13-19/h5-11,13,17-18H,3-4,12,14-16H2,1-2H3,(H2,24,25,27)
InChIKeyZIWKGMDDQTWHAD-UHFFFAOYSA-N
XLogP3.85
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]sulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 71735009
1-[4-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610827
1-[4-[4-(methoxymethyl)piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610612
1-(pyridin-3-ylmethyl)-3-(4-thiomorpholin-4-ylsulfonylphenyl)urea
CID 66610991
1-[4-[4-(3-methyl-2-oxobutyl)piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 147621686
1-[4-(8-azabicyclo[3.2.1]octan-8-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610981
1-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 155095799
N-propan-2-yl-2-[4-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylpiperazin-1-yl]acetamide
CID 66610497
1-[4-[4-(3-chlorocyclohexyl)piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 140618922
4-(pyridin-3-ylmethylcarbamoylamino)benzenesulfonic acid
CID 127560849
1-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66614096
1-[4-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610725

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-diethylpiperidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-(3,5-diethylpiperidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (CID 123334685) is 1-[4-(3,5-diethylpiperidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-(3,5-diethylpiperidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-(3,5-diethylpiperidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is CCC1CC(CC)CN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)C1.
What is the InChIKey of 1-[4-(3,5-diethylpiperidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is ZIWKGMDDQTWHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3S/c1-3-17-12-18(4-2)16-26(15-17)30(28,29)21-9-7-20(8-10-21)25-22(27)24-14-19-6-5-11-23-13-19/h5-11,13,17-18H,3-4,12,14-16H2,1-2H3,(H2,24,25,27).
What are the key properties of 1-[4-(3,5-diethylpiperidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-(3,5-diethylpiperidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 430.57 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-diethylpiperidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 123334685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).