3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-1-(methylsulfanylmethyl)-3-phenylpiperidine-2,6-dione

C25H29BrN2O2S — CID 44580878

IUPAC3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-1-(methylsulfanylmethyl)-3-phenylpiperidine-2,6-dione
SMILESCSCN1C(=O)CCC(c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C1=O
InChIInChI=1S/C25H29BrN2O2S/c1-31-18-28-23(29)11-14-25(24(28)30,20-5-3-2-4-6-20)21-12-15-27(16-13-21)17-19-7-9-22(26)10-8-19/h2-10,21H,11-18H2,1H3
InChIKeyCZSCZZVPYIQJLF-UHFFFAOYSA-N
MW501.49 g/mol
LogP5.07
Rot. Bonds6

About 3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-1-(methylsulfanylmethyl)-3-phenylpiperidine-2,6-dione

3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-1-(methylsulfanylmethyl)-3-phenylpiperidine-2,6-dione (PubChem CID 44580878) has the molecular formula C25H29BrN2O2S and a molecular weight of 501.49 g/mol. Its IUPAC name is 3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-1-(methylsulfanylmethyl)-3-phenylpiperidine-2,6-dione.

Molecular Properties

Compound Name3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-1-(methylsulfanylmethyl)-3-phenylpiperidine-2,6-dione
PubChem CID44580878
Molecular FormulaC25H29BrN2O2S
Molecular Weight501.49 g/mol
Exact Mass500.11
IUPAC Name3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-1-(methylsulfanylmethyl)-3-phenylpiperidine-2,6-dione
SMILESCSCN1C(=O)CCC(c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C1=O
InChIInChI=1S/C25H29BrN2O2S/c1-31-18-28-23(29)11-14-25(24(28)30,20-5-3-2-4-6-20)21-12-15-27(16-13-21)17-19-7-9-22(26)10-8-19/h2-10,21H,11-18H2,1H3
InChIKeyCZSCZZVPYIQJLF-UHFFFAOYSA-N
XLogP5.07
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.49
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1''-(4-Bromo-benzyl)-3-phenyl-[3,4'']bipiperidinyl-2,6-dione
CID 14479864
(+)-1''-(4-Bromobenzyl)-3-(2,4-difluorophenyl)-3,4''-bipiperidine-2,6-dione
CID 44593651
(+)-1-(1''-(4-Bromobenzyl)-3-phenyl-3,4''-bipiperidin-1-yl)ethanone
CID 24739387
1-[3-[1-[(4-Bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]propan-1-one
CID 24739888
(+/-)-1''-(4-Bromobenzyl)-3-phenyl-3,4''-bipiperidin-6-one
CID 44580939
3-[1-[(2-Bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidine-2,6-dione
CID 14479852
3-[1-[(3-Bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidine-2,6-dione
CID 14479857
3-[3-[1-[(4-Bromophenyl)methyl]piperidin-4-yl]-2,6-dioxopiperidin-3-yl]benzamide
CID 44581160
3-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-2,6-dioxopiperidin-3-yl]-N-methylbenzamide
CID 44581161
1-[4-(4-Bromo-benzyl)-piperazin-1-yl]-2,2-diphenyl-ethanone
CID 1122537
3-[1-[(4-Bromophenyl)methyl]piperidin-4-yl]-1-methyl-3-phenylpiperidine-2,6-dione
CID 44580823
3-[1-[(4-Bromophenyl)methyl]piperidin-4-yl]-1-ethyl-3-phenylpiperidine-2,6-dione
CID 44580857

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-1-(methylsulfanylmethyl)-3-phenylpiperidine-2,6-dione?
The IUPAC name of 3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-1-(methylsulfanylmethyl)-3-phenylpiperidine-2,6-dione (CID 44580878) is 3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-1-(methylsulfanylmethyl)-3-phenylpiperidine-2,6-dione.
What is the SMILES notation for 3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-1-(methylsulfanylmethyl)-3-phenylpiperidine-2,6-dione?
The canonical SMILES for 3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-1-(methylsulfanylmethyl)-3-phenylpiperidine-2,6-dione is CSCN1C(=O)CCC(c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C1=O.
What is the InChIKey of 3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-1-(methylsulfanylmethyl)-3-phenylpiperidine-2,6-dione?
The InChIKey is CZSCZZVPYIQJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrN2O2S/c1-31-18-28-23(29)11-14-25(24(28)30,20-5-3-2-4-6-20)21-12-15-27(16-13-21)17-19-7-9-22(26)10-8-19/h2-10,21H,11-18H2,1H3.
What are the key properties of 3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-1-(methylsulfanylmethyl)-3-phenylpiperidine-2,6-dione?
3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-1-(methylsulfanylmethyl)-3-phenylpiperidine-2,6-dione has a molecular weight of 501.49 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-1-(methylsulfanylmethyl)-3-phenylpiperidine-2,6-dione is sourced from PubChem (CID 44580878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).