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

C21H32N4O4S — CID 20610116

IUPAC3-[1-(3-acetylphenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea
SMILESCC(=O)c1cccc(N2CCC(NC(=O)N(C)C3CCN(S(C)(=O)=O)CC3)CC2)c1
InChIInChI=1S/C21H32N4O4S/c1-16(26)17-5-4-6-20(15-17)24-11-7-18(8-12-24)22-21(27)23(2)19-9-13-25(14-10-19)30(3,28)29/h4-6,15,18-19H,7-14H2,1-3H3,(H,22,27)
InChIKeyZQGLVPVLNNTXIS-UHFFFAOYSA-N
MW436.58 g/mol
LogP1.92
Rot. Bonds5

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

3-[1-(3-acetylphenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea (PubChem CID 20610116) has the molecular formula C21H32N4O4S and a molecular weight of 436.58 g/mol. Its IUPAC name is 3-[1-(3-acetylphenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea.

Molecular Properties

Compound Name3-[1-(3-acetylphenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea
PubChem CID20610116
Molecular FormulaC21H32N4O4S
Molecular Weight436.58 g/mol
Exact Mass436.21
IUPAC Name3-[1-(3-acetylphenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea
SMILESCC(=O)c1cccc(N2CCC(NC(=O)N(C)C3CCN(S(C)(=O)=O)CC3)CC2)c1
InChIInChI=1S/C21H32N4O4S/c1-16(26)17-5-4-6-20(15-17)24-11-7-18(8-12-24)22-21(27)23(2)19-9-13-25(14-10-19)30(3,28)29/h4-6,15,18-19H,7-14H2,1-3H3,(H,22,27)
InChIKeyZQGLVPVLNNTXIS-UHFFFAOYSA-N
XLogP1.92
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(4-benzylsulfonylpiperazine-1-carbonyl)phenyl]acetamide
CID 8900561
1-Methyl-3-[1-(3-methylphenyl)piperidin-4-yl]-1-(1-methylsulfonylpiperidin-4-yl)urea
CID 10223183
1-(3-((2S,4R)-4-(4-fluorobenzyl)-1-propylpiperidin-2-yl)propyl)-3-(3-acetylphenyl)urea
CID 12000105
1-(3-((2S,4R)-4-(4-fluorobenzyl)-1-methylpiperidin-2-yl)propyl)-3-(3-acetylphenyl)urea
CID 16126667
1-(3-Acetyl-phenyl)-3-{3-[4-(4-fluoro-benzyl)-piperidin-1-yl]-propyl}-urea
CID 22393282
(S)-1-(3-(3-(4-fluorobenzyl)piperidin-1-yl)propyl)-3-(3-acetylphenyl)urea
CID 44290039
1-(3-Acetyl-phenyl)-3-[(1R,2S)-2-(4-benzyl-piperidin-1-ylmethyl)-cyclohexyl]-urea
CID 44387856
(+/-)1-(3-acetylphenyl)-3-(3-((2S,4R)-4-benzylpiperidin-2-yl)propyl)urea
CID 44419327
1-(3-((2S,4R)-4-(4-fluorobenzyl)-1-allylpiperidin-2-yl)propyl)-3-(3-acetylphenyl)urea
CID 44419340
1-(3-Acetyl-phenyl)-3-(9-propyl-9-aza-bicyclo[3.3.1]non-3-yl)-urea
CID 647023
1-(3-Acetyl-phenyl)-3-(9-allyl-9-aza-bicyclo[3.3.1]non-3-yl)-urea
CID 650488
N-(3-acetylphenyl)-N-[2-oxo-2-(piperidin-1-yl)ethyl]methanesulfonamide
CID 962014

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-acetylphenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea?
The IUPAC name of 3-[1-(3-acetylphenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea (CID 20610116) is 3-[1-(3-acetylphenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea.
What is the SMILES notation for 3-[1-(3-acetylphenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea?
The canonical SMILES for 3-[1-(3-acetylphenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea is CC(=O)c1cccc(N2CCC(NC(=O)N(C)C3CCN(S(C)(=O)=O)CC3)CC2)c1.
What is the InChIKey of 3-[1-(3-acetylphenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea?
The InChIKey is ZQGLVPVLNNTXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O4S/c1-16(26)17-5-4-6-20(15-17)24-11-7-18(8-12-24)22-21(27)23(2)19-9-13-25(14-10-19)30(3,28)29/h4-6,15,18-19H,7-14H2,1-3H3,(H,22,27).
What are the key properties of 3-[1-(3-acetylphenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea?
3-[1-(3-acetylphenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea has a molecular weight of 436.58 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-acetylphenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea is sourced from PubChem (CID 20610116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).