3-(4-methoxyphenyl)-1-[3-(2-methylsulfanylbenzoyl)piperidin-1-yl]propan-1-one

C23H27NO3S — CID 45167786

IUPAC3-(4-methoxyphenyl)-1-[3-(2-methylsulfanylbenzoyl)piperidin-1-yl]propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCCC(C(=O)c3ccccc3SC)C2)cc1
InChIInChI=1S/C23H27NO3S/c1-27-19-12-9-17(10-13-19)11-14-22(25)24-15-5-6-18(16-24)23(26)20-7-3-4-8-21(20)28-2/h3-4,7-10,12-13,18H,5-6,11,14-16H2,1-2H3
InChIKeyDRJJLVUANPMNEU-UHFFFAOYSA-N
MW397.54 g/mol
LogP4.47
Rot. Bonds7

About 3-(4-methoxyphenyl)-1-[3-(2-methylsulfanylbenzoyl)piperidin-1-yl]propan-1-one

3-(4-methoxyphenyl)-1-[3-(2-methylsulfanylbenzoyl)piperidin-1-yl]propan-1-one (PubChem CID 45167786) has the molecular formula C23H27NO3S and a molecular weight of 397.54 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-[3-(2-methylsulfanylbenzoyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-[3-(2-methylsulfanylbenzoyl)piperidin-1-yl]propan-1-one
PubChem CID45167786
Molecular FormulaC23H27NO3S
Molecular Weight397.54 g/mol
Exact Mass397.17
IUPAC Name3-(4-methoxyphenyl)-1-[3-(2-methylsulfanylbenzoyl)piperidin-1-yl]propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCCC(C(=O)c3ccccc3SC)C2)cc1
InChIInChI=1S/C23H27NO3S/c1-27-19-12-9-17(10-13-19)11-14-22(25)24-15-5-6-18(16-24)23(26)20-7-3-4-8-21(20)28-2/h3-4,7-10,12-13,18H,5-6,11,14-16H2,1-2H3
InChIKeyDRJJLVUANPMNEU-UHFFFAOYSA-N
XLogP4.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(2-methoxybenzoyl)piperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 45168811
(3R)-N-(cyclopropylmethyl)-1-[3-(4-methoxyphenyl)propanoyl]piperidine-3-carboxamide
CID 94202656
3-(4-methoxyphenyl)-1-(3-phenoxypiperidin-1-yl)propan-1-one
CID 110605422
3-(4-methoxyphenyl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one
CID 62535020
(3S)-3-(2-methylsulfanylbenzoyl)-N-propan-2-ylpiperidine-1-carboxamide
CID 25291677
N-benzyl-3-(2-methylsulfanylbenzoyl)piperidine-1-carboxamide
CID 45183967
(3S)-N-benzyl-3-(2-methylsulfanylbenzoyl)piperidine-1-carboxamide
CID 42363244
[(3R)-1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]-(2-methylsulfanylphenyl)methanone
CID 42122412
1-[3-(4-methoxyphenyl)azepan-1-yl]-3-phenylpropan-1-one
CID 121147024
3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(2-methoxybenzoyl)piperidin-1-yl]propan-1-one
CID 26325134
1-(3-hydroxypyrrolidin-1-yl)-3-(4-methoxyphenyl)propan-1-one
CID 62917256
3-(1,3-benzothiazol-2-yl)-1-[(3R)-3-(2-methoxybenzoyl)piperidin-1-yl]propan-1-one
CID 42564843

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-[3-(2-methylsulfanylbenzoyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(4-methoxyphenyl)-1-[3-(2-methylsulfanylbenzoyl)piperidin-1-yl]propan-1-one (CID 45167786) is 3-(4-methoxyphenyl)-1-[3-(2-methylsulfanylbenzoyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-[3-(2-methylsulfanylbenzoyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-methoxyphenyl)-1-[3-(2-methylsulfanylbenzoyl)piperidin-1-yl]propan-1-one is COc1ccc(CCC(=O)N2CCCC(C(=O)c3ccccc3SC)C2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-[3-(2-methylsulfanylbenzoyl)piperidin-1-yl]propan-1-one?
The InChIKey is DRJJLVUANPMNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3S/c1-27-19-12-9-17(10-13-19)11-14-22(25)24-15-5-6-18(16-24)23(26)20-7-3-4-8-21(20)28-2/h3-4,7-10,12-13,18H,5-6,11,14-16H2,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)-1-[3-(2-methylsulfanylbenzoyl)piperidin-1-yl]propan-1-one?
3-(4-methoxyphenyl)-1-[3-(2-methylsulfanylbenzoyl)piperidin-1-yl]propan-1-one has a molecular weight of 397.54 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-[3-(2-methylsulfanylbenzoyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 45167786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).