1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methylsulfanylphenyl)propan-1-one

C25H33NO4S — CID 53390269

IUPAC1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methylsulfanylphenyl)propan-1-one
SMILESCOc1cc(O)c(C(CC(=O)N2CC(C)CC(C)C2)c2ccc(SC)cc2)c(OC)c1
InChIInChI=1S/C25H33NO4S/c1-16-10-17(2)15-26(14-16)24(28)13-21(18-6-8-20(31-5)9-7-18)25-22(27)11-19(29-3)12-23(25)30-4/h6-9,11-12,16-17,21,27H,10,13-15H2,1-5H3
InChIKeyKXIOTWBDNRISDQ-UHFFFAOYSA-N
MW443.61 g/mol
LogP5.16
Rot. Bonds7

About 1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methylsulfanylphenyl)propan-1-one

1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methylsulfanylphenyl)propan-1-one (PubChem CID 53390269) has the molecular formula C25H33NO4S and a molecular weight of 443.61 g/mol. Its IUPAC name is 1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methylsulfanylphenyl)propan-1-one.

Molecular Properties

Compound Name1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methylsulfanylphenyl)propan-1-one
PubChem CID53390269
Molecular FormulaC25H33NO4S
Molecular Weight443.61 g/mol
Exact Mass443.21
IUPAC Name1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methylsulfanylphenyl)propan-1-one
SMILESCOc1cc(O)c(C(CC(=O)N2CC(C)CC(C)C2)c2ccc(SC)cc2)c(OC)c1
InChIInChI=1S/C25H33NO4S/c1-16-10-17(2)15-26(14-16)24(28)13-21(18-6-8-20(31-5)9-7-18)25-22(27)11-19(29-3)12-23(25)30-4/h6-9,11-12,16-17,21,27H,10,13-15H2,1-5H3
InChIKeyKXIOTWBDNRISDQ-UHFFFAOYSA-N
XLogP5.16
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.61
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(3,5-dimethylpiperidin-1-yl)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxopropyl]benzenesulfonic acid
CID 71510419
4-[3-(3,5-dimethylpiperidin-1-yl)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxopropyl]benzamide
CID 71510421
1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(3-methoxyphenyl)propan-1-one
CID 71540858
1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(3-methylphenyl)propan-1-one
CID 122691603
1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-[4-(morpholin-4-ylmethyl)phenyl]propan-1-one
CID 53390076
1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-[3-(2,2,2-trifluoroethyl)phenyl]propan-1-one
CID 146383489
3-(4-acetylphenyl)-1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-6-methoxy-4-methylphenyl)propan-1-one
CID 89475269
3-(1,3-benzothiazol-2-yl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one
CID 71509570
3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 16746340
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-6-methoxy-4-methylphenyl)propan-1-one
CID 122691611
tris(carbon dioxide);1-(2,6-dimethylmorpholin-4-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-phenylpropan-1-one;1-(3,4-dimethylpiperazin-1-yl)-3-(2-hydroxy-6-methoxy-4-methylphenyl)-3-phenylpropan-1-one;1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-6-methoxy-4-methylphenyl)-3-phenylpropan-1-one
CID 159063260
4-[1-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxo-3-(4-phenylpiperidin-1-yl)propyl]benzoic acid
CID 71510549

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methylsulfanylphenyl)propan-1-one?
The IUPAC name of 1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methylsulfanylphenyl)propan-1-one (CID 53390269) is 1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methylsulfanylphenyl)propan-1-one.
What is the SMILES notation for 1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methylsulfanylphenyl)propan-1-one?
The canonical SMILES for 1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methylsulfanylphenyl)propan-1-one is COc1cc(O)c(C(CC(=O)N2CC(C)CC(C)C2)c2ccc(SC)cc2)c(OC)c1.
What is the InChIKey of 1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methylsulfanylphenyl)propan-1-one?
The InChIKey is KXIOTWBDNRISDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO4S/c1-16-10-17(2)15-26(14-16)24(28)13-21(18-6-8-20(31-5)9-7-18)25-22(27)11-19(29-3)12-23(25)30-4/h6-9,11-12,16-17,21,27H,10,13-15H2,1-5H3.
What are the key properties of 1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methylsulfanylphenyl)propan-1-one?
1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methylsulfanylphenyl)propan-1-one has a molecular weight of 443.61 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methylsulfanylphenyl)propan-1-one is sourced from PubChem (CID 53390269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).