3-[[4-[3,5-dimethyl-4-(piperidin-3-ylmethoxy)phenyl]sulfanyl-2,6-dimethylphenoxy]methyl]piperidine

C28H40N2O2S — CID 142119956

IUPAC3-[[4-[3,5-dimethyl-4-(piperidin-3-ylmethoxy)phenyl]sulfanyl-2,6-dimethylphenoxy]methyl]piperidine
SMILESCc1cc(Sc2cc(C)c(OCC3CCCNC3)c(C)c2)cc(C)c1OCC1CCCNC1
InChIInChI=1S/C28H40N2O2S/c1-19-11-25(12-20(2)27(19)31-17-23-7-5-9-29-15-23)33-26-13-21(3)28(22(4)14-26)32-18-24-8-6-10-30-16-24/h11-14,23-24,29-30H,5-10,15-18H2,1-4H3
InChIKeyJLJJWSYKVKOHQV-UHFFFAOYSA-N
MW468.71 g/mol
LogP5.83
Rot. Bonds8

About 3-[[4-[3,5-dimethyl-4-(piperidin-3-ylmethoxy)phenyl]sulfanyl-2,6-dimethylphenoxy]methyl]piperidine

3-[[4-[3,5-dimethyl-4-(piperidin-3-ylmethoxy)phenyl]sulfanyl-2,6-dimethylphenoxy]methyl]piperidine (PubChem CID 142119956) has the molecular formula C28H40N2O2S and a molecular weight of 468.71 g/mol. Its IUPAC name is 3-[[4-[3,5-dimethyl-4-(piperidin-3-ylmethoxy)phenyl]sulfanyl-2,6-dimethylphenoxy]methyl]piperidine.

Molecular Properties

Compound Name3-[[4-[3,5-dimethyl-4-(piperidin-3-ylmethoxy)phenyl]sulfanyl-2,6-dimethylphenoxy]methyl]piperidine
PubChem CID142119956
Molecular FormulaC28H40N2O2S
Molecular Weight468.71 g/mol
Exact Mass468.28
IUPAC Name3-[[4-[3,5-dimethyl-4-(piperidin-3-ylmethoxy)phenyl]sulfanyl-2,6-dimethylphenoxy]methyl]piperidine
SMILESCc1cc(Sc2cc(C)c(OCC3CCCNC3)c(C)c2)cc(C)c1OCC1CCCNC1
InChIInChI=1S/C28H40N2O2S/c1-19-11-25(12-20(2)27(19)31-17-23-7-5-9-29-15-23)33-26-13-21(3)28(22(4)14-26)32-18-24-8-6-10-30-16-24/h11-14,23-24,29-30H,5-10,15-18H2,1-4H3
InChIKeyJLJJWSYKVKOHQV-UHFFFAOYSA-N
XLogP5.83
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.71
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[4-[3,5-dimethyl-4-(piperidin-3-ylmethoxy)phenyl]sulfanyl-2,6-dimethylphenoxy]methyl]piperidine with MolForge

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Related Compounds

3-[(4-chloro-2,6-dimethylphenoxy)methyl]piperidine
CID 15541141
3-[2-(cyclobutylmethoxy)-3,5-dimethylphenyl]piperidine
CID 117436703
(3R)-3-[(4-chloro-3-methylphenoxy)methyl]piperidine
CID 28750104
3-[(4-bromo-3-methylphenoxy)methyl]piperidine;hydrochloride
CID 56830761
3-[(2-methylphenoxy)methyl]piperidine
CID 18524094
(3R)-3-[(4-bromo-2-methylphenoxy)methyl]piperidine
CID 26190956
(3R)-3-[(4-fluoro-2-methylphenoxy)methyl]piperidine
CID 92670023
3-[(2,6-difluorophenoxy)methyl]piperidine
CID 81268520
(3S)-3-[(4-methoxy-3,5-dimethylphenyl)methyl]piperidine
CID 39345701
(3S)-3-[(2-methyl-5-propan-2-ylphenoxy)methyl]piperidine
CID 28750110
2-[[(3R)-piperidin-3-yl]methoxy]pyrimidine
CID 86318074
(3S)-3-(phenoxymethyl)piperidine
CID 26190643

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3,5-dimethyl-4-(piperidin-3-ylmethoxy)phenyl]sulfanyl-2,6-dimethylphenoxy]methyl]piperidine?
The IUPAC name of 3-[[4-[3,5-dimethyl-4-(piperidin-3-ylmethoxy)phenyl]sulfanyl-2,6-dimethylphenoxy]methyl]piperidine (CID 142119956) is 3-[[4-[3,5-dimethyl-4-(piperidin-3-ylmethoxy)phenyl]sulfanyl-2,6-dimethylphenoxy]methyl]piperidine.
What is the SMILES notation for 3-[[4-[3,5-dimethyl-4-(piperidin-3-ylmethoxy)phenyl]sulfanyl-2,6-dimethylphenoxy]methyl]piperidine?
The canonical SMILES for 3-[[4-[3,5-dimethyl-4-(piperidin-3-ylmethoxy)phenyl]sulfanyl-2,6-dimethylphenoxy]methyl]piperidine is Cc1cc(Sc2cc(C)c(OCC3CCCNC3)c(C)c2)cc(C)c1OCC1CCCNC1.
What is the InChIKey of 3-[[4-[3,5-dimethyl-4-(piperidin-3-ylmethoxy)phenyl]sulfanyl-2,6-dimethylphenoxy]methyl]piperidine?
The InChIKey is JLJJWSYKVKOHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O2S/c1-19-11-25(12-20(2)27(19)31-17-23-7-5-9-29-15-23)33-26-13-21(3)28(22(4)14-26)32-18-24-8-6-10-30-16-24/h11-14,23-24,29-30H,5-10,15-18H2,1-4H3.
What are the key properties of 3-[[4-[3,5-dimethyl-4-(piperidin-3-ylmethoxy)phenyl]sulfanyl-2,6-dimethylphenoxy]methyl]piperidine?
3-[[4-[3,5-dimethyl-4-(piperidin-3-ylmethoxy)phenyl]sulfanyl-2,6-dimethylphenoxy]methyl]piperidine has a molecular weight of 468.71 g/mol, XLogP of 5.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3,5-dimethyl-4-(piperidin-3-ylmethoxy)phenyl]sulfanyl-2,6-dimethylphenoxy]methyl]piperidine is sourced from PubChem (CID 142119956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).