(2R)-1-(4-benzylpiperidin-1-yl)-2-phenylsulfanylpropan-1-one

C21H25NOS — CID 2575053

IUPAC(2R)-1-(4-benzylpiperidin-1-yl)-2-phenylsulfanylpropan-1-one
SMILESC[C@@H](Sc1ccccc1)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C21H25NOS/c1-17(24-20-10-6-3-7-11-20)21(23)22-14-12-19(13-15-22)16-18-8-4-2-5-9-18/h2-11,17,19H,12-16H2,1H3/t17-/m1/s1
InChIKeyILOUOVMNNZUWGW-QGZVFWFLSA-N
MW339.50 g/mol
LogP4.65
Rot. Bonds5

About (2R)-1-(4-benzylpiperidin-1-yl)-2-phenylsulfanylpropan-1-one

(2R)-1-(4-benzylpiperidin-1-yl)-2-phenylsulfanylpropan-1-one (PubChem CID 2575053) has the molecular formula C21H25NOS and a molecular weight of 339.50 g/mol. Its IUPAC name is (2R)-1-(4-benzylpiperidin-1-yl)-2-phenylsulfanylpropan-1-one.

Molecular Properties

Compound Name(2R)-1-(4-benzylpiperidin-1-yl)-2-phenylsulfanylpropan-1-one
PubChem CID2575053
Molecular FormulaC21H25NOS
Molecular Weight339.50 g/mol
Exact Mass339.17
IUPAC Name(2R)-1-(4-benzylpiperidin-1-yl)-2-phenylsulfanylpropan-1-one
SMILESC[C@@H](Sc1ccccc1)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C21H25NOS/c1-17(24-20-10-6-3-7-11-20)21(23)22-14-12-19(13-15-22)16-18-8-4-2-5-9-18/h2-11,17,19H,12-16H2,1H3/t17-/m1/s1
InChIKeyILOUOVMNNZUWGW-QGZVFWFLSA-N
XLogP4.65
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.50
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-1-(4-benzylpiperidin-1-yl)-2-(3,4-dimethoxyphenyl)sulfanylpropan-1-one
CID 94011806
(2S)-1-(4-benzylpiperidin-1-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-1-one
CID 8735182
1-(4-benzylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 51073687
(2R)-1-(4-acetylpiperazin-1-yl)-2-phenylsulfanylpropan-1-one
CID 39073895
3-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 8889954
2-amino-1-(4-benzylpiperidin-1-yl)-3-methylbutan-1-one;hydrochloride
CID 119262390
(2S)-1-(4-benzylpiperidin-1-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 8937767
(2S)-1-(4-benzylpiperidin-1-yl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 8959865
(2S)-1-(azepan-1-yl)-2-phenylsulfanylpropan-1-one
CID 28771690
(2S)-1-(4-benzylpiperidin-1-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one
CID 25466419
(2R)-1-(4-benzylpiperidin-1-yl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropan-1-one
CID 27047728
1-(4-benzylpiperidin-1-yl)-2-methyl-3-(methylamino)propan-1-one
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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-benzylpiperidin-1-yl)-2-phenylsulfanylpropan-1-one?
The IUPAC name of (2R)-1-(4-benzylpiperidin-1-yl)-2-phenylsulfanylpropan-1-one (CID 2575053) is (2R)-1-(4-benzylpiperidin-1-yl)-2-phenylsulfanylpropan-1-one.
What is the SMILES notation for (2R)-1-(4-benzylpiperidin-1-yl)-2-phenylsulfanylpropan-1-one?
The canonical SMILES for (2R)-1-(4-benzylpiperidin-1-yl)-2-phenylsulfanylpropan-1-one is C[C@@H](Sc1ccccc1)C(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of (2R)-1-(4-benzylpiperidin-1-yl)-2-phenylsulfanylpropan-1-one?
The InChIKey is ILOUOVMNNZUWGW-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H25NOS/c1-17(24-20-10-6-3-7-11-20)21(23)22-14-12-19(13-15-22)16-18-8-4-2-5-9-18/h2-11,17,19H,12-16H2,1H3/t17-/m1/s1.
What are the key properties of (2R)-1-(4-benzylpiperidin-1-yl)-2-phenylsulfanylpropan-1-one?
(2R)-1-(4-benzylpiperidin-1-yl)-2-phenylsulfanylpropan-1-one has a molecular weight of 339.50 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-benzylpiperidin-1-yl)-2-phenylsulfanylpropan-1-one is sourced from PubChem (CID 2575053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).