2-(1-acetylpiperidin-4-yl)-1-[2-(aminomethyl)-4-[(4-methylsulfonylphenyl)-phenylmethyl]piperazin-1-yl]ethanone

C28H38N4O4S — CID 142219771

IUPAC2-(1-acetylpiperidin-4-yl)-1-[2-(aminomethyl)-4-[(4-methylsulfonylphenyl)-phenylmethyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCC(CC(=O)N2CCN(C(c3ccccc3)c3ccc(S(C)(=O)=O)cc3)CC2CN)CC1
InChIInChI=1S/C28H38N4O4S/c1-21(33)30-14-12-22(13-15-30)18-27(34)32-17-16-31(20-25(32)19-29)28(23-6-4-3-5-7-23)24-8-10-26(11-9-24)37(2,35)36/h3-11,22,25,28H,12-20,29H2,1-2H3
InChIKeyQTABJJPEADQBKG-UHFFFAOYSA-N
MW526.70 g/mol
LogP2.30
Rot. Bonds7

About 2-(1-acetylpiperidin-4-yl)-1-[2-(aminomethyl)-4-[(4-methylsulfonylphenyl)-phenylmethyl]piperazin-1-yl]ethanone

2-(1-acetylpiperidin-4-yl)-1-[2-(aminomethyl)-4-[(4-methylsulfonylphenyl)-phenylmethyl]piperazin-1-yl]ethanone (PubChem CID 142219771) has the molecular formula C28H38N4O4S and a molecular weight of 526.70 g/mol. Its IUPAC name is 2-(1-acetylpiperidin-4-yl)-1-[2-(aminomethyl)-4-[(4-methylsulfonylphenyl)-phenylmethyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1-acetylpiperidin-4-yl)-1-[2-(aminomethyl)-4-[(4-methylsulfonylphenyl)-phenylmethyl]piperazin-1-yl]ethanone
PubChem CID142219771
Molecular FormulaC28H38N4O4S
Molecular Weight526.70 g/mol
Exact Mass526.26
IUPAC Name2-(1-acetylpiperidin-4-yl)-1-[2-(aminomethyl)-4-[(4-methylsulfonylphenyl)-phenylmethyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCC(CC(=O)N2CCN(C(c3ccccc3)c3ccc(S(C)(=O)=O)cc3)CC2CN)CC1
InChIInChI=1S/C28H38N4O4S/c1-21(33)30-14-12-22(13-15-30)18-27(34)32-17-16-31(20-25(32)19-29)28(23-6-4-3-5-7-23)24-8-10-26(11-9-24)37(2,35)36/h3-11,22,25,28H,12-20,29H2,1-2H3
InChIKeyQTABJJPEADQBKG-UHFFFAOYSA-N
XLogP2.30
TPSA104.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.70
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-[2-(aminomethyl)-4-[phenyl-[4-(trifluoromethylsulfonyl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
CID 142219945
2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[(4-hydroxyphenyl)-phenylmethyl]piperazin-1-yl]ethanone
CID 142220141
2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-benzhydryl-2-propan-2-ylpiperazin-1-yl]ethanone;2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-propan-2-ylpiperazin-1-yl]ethanone
CID 157267638
2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 20794645
2-(1-acetylpiperidin-4-yl)-1-[2-fluoro-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone
CID 142220126
4-[2-[2-tert-butyl-4-[phenyl-[4-(trifluoromethylsulfonylamino)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
CID 20794826
2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[(3-fluoro-4-propan-2-yloxyphenyl)-phenylmethyl]piperazin-1-yl]ethanone
CID 20794437
2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(3-ethoxy-4-hydroxyphenyl)-phenylmethyl]piperazin-1-yl]ethanone
CID 142220236
2-(1-acetylpiperidin-4-yl)-1-[(2S)-4-[bis(4-fluorophenyl)methyl]-2-butylpiperazin-1-yl]ethanone;sulfanylidene-[[[[[[[[[[[[[[[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane
CID 160930406
2-[4-[2-[(2S)-4-benzhydryl-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]cyclooctyl]acetamide
CID 142219958
tert-butyl 4-[2-[(2S)-2-tert-butyl-4-[phenyl-(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
CID 71058914
2-[1-[amino(hydroxy)methyl]piperidin-4-yl]-1-[2-tert-butyl-4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethanone
CID 142220252

Frequently Asked Questions

What is the IUPAC name of 2-(1-acetylpiperidin-4-yl)-1-[2-(aminomethyl)-4-[(4-methylsulfonylphenyl)-phenylmethyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(1-acetylpiperidin-4-yl)-1-[2-(aminomethyl)-4-[(4-methylsulfonylphenyl)-phenylmethyl]piperazin-1-yl]ethanone (CID 142219771) is 2-(1-acetylpiperidin-4-yl)-1-[2-(aminomethyl)-4-[(4-methylsulfonylphenyl)-phenylmethyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1-acetylpiperidin-4-yl)-1-[2-(aminomethyl)-4-[(4-methylsulfonylphenyl)-phenylmethyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(1-acetylpiperidin-4-yl)-1-[2-(aminomethyl)-4-[(4-methylsulfonylphenyl)-phenylmethyl]piperazin-1-yl]ethanone is CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccccc3)c3ccc(S(C)(=O)=O)cc3)CC2CN)CC1.
What is the InChIKey of 2-(1-acetylpiperidin-4-yl)-1-[2-(aminomethyl)-4-[(4-methylsulfonylphenyl)-phenylmethyl]piperazin-1-yl]ethanone?
The InChIKey is QTABJJPEADQBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O4S/c1-21(33)30-14-12-22(13-15-30)18-27(34)32-17-16-31(20-25(32)19-29)28(23-6-4-3-5-7-23)24-8-10-26(11-9-24)37(2,35)36/h3-11,22,25,28H,12-20,29H2,1-2H3.
What are the key properties of 2-(1-acetylpiperidin-4-yl)-1-[2-(aminomethyl)-4-[(4-methylsulfonylphenyl)-phenylmethyl]piperazin-1-yl]ethanone?
2-(1-acetylpiperidin-4-yl)-1-[2-(aminomethyl)-4-[(4-methylsulfonylphenyl)-phenylmethyl]piperazin-1-yl]ethanone has a molecular weight of 526.70 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-acetylpiperidin-4-yl)-1-[2-(aminomethyl)-4-[(4-methylsulfonylphenyl)-phenylmethyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 142219771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).