1-[4-[4-(3-methyl-2-oxobutyl)piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea

C23H30N4O4S — CID 147621686

IUPAC1-[4-[4-(3-methyl-2-oxobutyl)piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCC(C)C(=O)CC1CCN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)CC1
InChIInChI=1S/C23H30N4O4S/c1-17(2)22(28)14-18-9-12-27(13-10-18)32(30,31)21-7-5-20(6-8-21)26-23(29)25-16-19-4-3-11-24-15-19/h3-8,11,15,17-18H,9-10,12-14,16H2,1-2H3,(H2,25,26,29)
InChIKeyGDZLUUGQGOJEQC-UHFFFAOYSA-N
MW458.58 g/mol
LogP3.42
Rot. Bonds8

About 1-[4-[4-(3-methyl-2-oxobutyl)piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-[4-(3-methyl-2-oxobutyl)piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 147621686) has the molecular formula C23H30N4O4S and a molecular weight of 458.58 g/mol. Its IUPAC name is 1-[4-[4-(3-methyl-2-oxobutyl)piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[4-(3-methyl-2-oxobutyl)piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID147621686
Molecular FormulaC23H30N4O4S
Molecular Weight458.58 g/mol
Exact Mass458.20
IUPAC Name1-[4-[4-(3-methyl-2-oxobutyl)piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCC(C)C(=O)CC1CCN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)CC1
InChIInChI=1S/C23H30N4O4S/c1-17(2)22(28)14-18-9-12-27(13-10-18)32(30,31)21-7-5-20(6-8-21)26-23(29)25-16-19-4-3-11-24-15-19/h3-8,11,15,17-18H,9-10,12-14,16H2,1-2H3,(H2,25,26,29)
InChIKeyGDZLUUGQGOJEQC-UHFFFAOYSA-N
XLogP3.42
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-[4-(3-methyl-2-oxobutyl)piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea with MolForge

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Related Compounds

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-(3,5-diethylpiperidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 123334685
N-propan-2-yl-2-[4-[4-(pyridin-3-ylmethylcarbamoylamino)phenyl]sulfonylpiperazin-1-yl]acetamide
CID 66610497
1-[4-[[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]sulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 71735009
2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 50767959
1-[4-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 56929066
1-[4-(8-azabicyclo[3.2.1]octan-8-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610981
1-[4-[4-(3-chlorocyclohexyl)piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 140618922
1-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 155095799
4-(pyridin-3-ylmethylcarbamoylamino)benzenesulfonic acid
CID 127560849

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3-methyl-2-oxobutyl)piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-[4-(3-methyl-2-oxobutyl)piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea (CID 147621686) is 1-[4-[4-(3-methyl-2-oxobutyl)piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-[4-(3-methyl-2-oxobutyl)piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-[4-(3-methyl-2-oxobutyl)piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is CC(C)C(=O)CC1CCN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)CC1.
What is the InChIKey of 1-[4-[4-(3-methyl-2-oxobutyl)piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is GDZLUUGQGOJEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4S/c1-17(2)22(28)14-18-9-12-27(13-10-18)32(30,31)21-7-5-20(6-8-21)26-23(29)25-16-19-4-3-11-24-15-19/h3-8,11,15,17-18H,9-10,12-14,16H2,1-2H3,(H2,25,26,29).
What are the key properties of 1-[4-[4-(3-methyl-2-oxobutyl)piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-[4-(3-methyl-2-oxobutyl)piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 458.58 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3-methyl-2-oxobutyl)piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 147621686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).