(4-benzylpiperidin-1-yl)-(2-methoxy-4-methylsulfanylphenyl)methanone

C21H25NO2S — CID 1126109

IUPAC(4-benzylpiperidin-1-yl)-(2-methoxy-4-methylsulfanylphenyl)methanone
SMILESCOc1cc(SC)ccc1C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C21H25NO2S/c1-24-20-15-18(25-2)8-9-19(20)21(23)22-12-10-17(11-13-22)14-16-6-4-3-5-7-16/h3-9,15,17H,10-14H2,1-2H3
InChIKeyOMGLGPKQUFSRNN-UHFFFAOYSA-N
MW355.50 g/mol
LogP4.51
Rot. Bonds5

About (4-benzylpiperidin-1-yl)-(2-methoxy-4-methylsulfanylphenyl)methanone

(4-benzylpiperidin-1-yl)-(2-methoxy-4-methylsulfanylphenyl)methanone (PubChem CID 1126109) has the molecular formula C21H25NO2S and a molecular weight of 355.50 g/mol. Its IUPAC name is (4-benzylpiperidin-1-yl)-(2-methoxy-4-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Name(4-benzylpiperidin-1-yl)-(2-methoxy-4-methylsulfanylphenyl)methanone
PubChem CID1126109
Molecular FormulaC21H25NO2S
Molecular Weight355.50 g/mol
Exact Mass355.16
IUPAC Name(4-benzylpiperidin-1-yl)-(2-methoxy-4-methylsulfanylphenyl)methanone
SMILESCOc1cc(SC)ccc1C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C21H25NO2S/c1-24-20-15-18(25-2)8-9-19(20)21(23)22-12-10-17(11-13-22)14-16-6-4-3-5-7-16/h3-9,15,17H,10-14H2,1-2H3
InChIKeyOMGLGPKQUFSRNN-UHFFFAOYSA-N
XLogP4.51
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-benzylpiperidin-1-yl)-(4-methylsulfanylphenyl)methanone
CID 78791820
(2-methoxy-4-methylsulfanylphenyl)-piperidin-1-ylmethanone
CID 4635913
(4-benzylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone
CID 9204523
(2-methoxy-4-methylsulfanylphenyl)-morpholin-4-ylmethanone
CID 4661838
(2S)-1-(4-benzylpiperidin-1-yl)-2-(3,4-dimethoxyphenyl)sulfanylpropan-1-one
CID 94011806
(4-benzylpiperidin-1-yl)-(5,6-dimethoxy-1H-indol-3-yl)methanone
CID 113206938
(4-benzylpiperidin-1-yl)-(3-methoxy-5-methylthiophen-2-yl)methanone
CID 68628444
(4-benzylpiperidin-1-yl)-(2-bromo-5-methoxyphenyl)methanone
CID 27553728
(2-methoxyphenyl)-[4-(2-phenylethyl)piperidin-1-yl]methanone
CID 24720426
(4-benzylpiperidin-1-yl)-[2-(2-methoxyethylsulfanyl)phenyl]methanone
CID 2218441
(4-benzylpiperidin-1-yl)-phenylmethanone
CID 796596
(2-methoxy-4-methylsulfanylphenyl)-[4-[1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]piperidin-1-yl]methanone
CID 3827998

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperidin-1-yl)-(2-methoxy-4-methylsulfanylphenyl)methanone?
The IUPAC name of (4-benzylpiperidin-1-yl)-(2-methoxy-4-methylsulfanylphenyl)methanone (CID 1126109) is (4-benzylpiperidin-1-yl)-(2-methoxy-4-methylsulfanylphenyl)methanone.
What is the SMILES notation for (4-benzylpiperidin-1-yl)-(2-methoxy-4-methylsulfanylphenyl)methanone?
The canonical SMILES for (4-benzylpiperidin-1-yl)-(2-methoxy-4-methylsulfanylphenyl)methanone is COc1cc(SC)ccc1C(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperidin-1-yl)-(2-methoxy-4-methylsulfanylphenyl)methanone?
The InChIKey is OMGLGPKQUFSRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2S/c1-24-20-15-18(25-2)8-9-19(20)21(23)22-12-10-17(11-13-22)14-16-6-4-3-5-7-16/h3-9,15,17H,10-14H2,1-2H3.
What are the key properties of (4-benzylpiperidin-1-yl)-(2-methoxy-4-methylsulfanylphenyl)methanone?
(4-benzylpiperidin-1-yl)-(2-methoxy-4-methylsulfanylphenyl)methanone has a molecular weight of 355.50 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperidin-1-yl)-(2-methoxy-4-methylsulfanylphenyl)methanone is sourced from PubChem (CID 1126109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).