(6-methylsulfanyl-4-phenyl-2-piperidin-1-yl-3,4-dihydro-2H-thiopyran-5-yl)-phenylmethanone

C24H27NOS2 — CID 102599576

IUPAC(6-methylsulfanyl-4-phenyl-2-piperidin-1-yl-3,4-dihydro-2H-thiopyran-5-yl)-phenylmethanone
SMILESCSC1=C(C(=O)c2ccccc2)C(c2ccccc2)CC(N2CCCCC2)S1
InChIInChI=1S/C24H27NOS2/c1-27-24-22(23(26)19-13-7-3-8-14-19)20(18-11-5-2-6-12-18)17-21(28-24)25-15-9-4-10-16-25/h2-3,5-8,11-14,20-21H,4,9-10,15-17H2,1H3
InChIKeyXBLLWMCRRKYMHH-UHFFFAOYSA-N
MW409.62 g/mol
LogP6.18
Rot. Bonds5

About (6-methylsulfanyl-4-phenyl-2-piperidin-1-yl-3,4-dihydro-2H-thiopyran-5-yl)-phenylmethanone

(6-methylsulfanyl-4-phenyl-2-piperidin-1-yl-3,4-dihydro-2H-thiopyran-5-yl)-phenylmethanone (PubChem CID 102599576) has the molecular formula C24H27NOS2 and a molecular weight of 409.62 g/mol. Its IUPAC name is (6-methylsulfanyl-4-phenyl-2-piperidin-1-yl-3,4-dihydro-2H-thiopyran-5-yl)-phenylmethanone.

Molecular Properties

Compound Name(6-methylsulfanyl-4-phenyl-2-piperidin-1-yl-3,4-dihydro-2H-thiopyran-5-yl)-phenylmethanone
PubChem CID102599576
Molecular FormulaC24H27NOS2
Molecular Weight409.62 g/mol
Exact Mass409.15
IUPAC Name(6-methylsulfanyl-4-phenyl-2-piperidin-1-yl-3,4-dihydro-2H-thiopyran-5-yl)-phenylmethanone
SMILESCSC1=C(C(=O)c2ccccc2)C(c2ccccc2)CC(N2CCCCC2)S1
InChIInChI=1S/C24H27NOS2/c1-27-24-22(23(26)19-13-7-3-8-14-19)20(18-11-5-2-6-12-18)17-21(28-24)25-15-9-4-10-16-25/h2-3,5-8,11-14,20-21H,4,9-10,15-17H2,1H3
InChIKeyXBLLWMCRRKYMHH-UHFFFAOYSA-N
XLogP6.18
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.62
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Pkm2-IN-1
CID 131698387
1,2-Diphenyl-3-(1-piperidinyl)-1-propanone
CID 89341
4-Biphenylyl(1-methyl-3-piperidinyl)methanone
CID 23723212
Phenacyl piperidine-1-carbodithioate
CID 325090
Phenyl-[1-(4-phenyl-butyl)-piperidin-4-yl]-methanone
CID 10018996
2-(1-Benzyl-piperidin-4-yl)-1-(4-methylsulfanyl-phenyl)-ethanone
CID 10020103
1-Phenyl-3-(4-phenyl-piperidin-1-yl)-propan-1-one
CID 14970538
[1-(4-fluorophenyl)-3-oxo-3-phenylpropyl] N,N-diethylcarbamodithioate
CID 46906336
(1,4-Dioxonaphthalen-2-yl)methyl piperidine-1-carbodithioate
CID 145961925
(1-Methylpiperidin-3-yl)[4-(methylthio)phenyl]methanone
CID 16191177
(3-oxo-1,3-diphenylpropyl) N,N-dimethylcarbamodithioate
CID 13550981
(3-oxo-1,3-diphenylpropyl) N,N-diethylcarbamodithioate
CID 11681955

Frequently Asked Questions

What is the IUPAC name of (6-methylsulfanyl-4-phenyl-2-piperidin-1-yl-3,4-dihydro-2H-thiopyran-5-yl)-phenylmethanone?
The IUPAC name of (6-methylsulfanyl-4-phenyl-2-piperidin-1-yl-3,4-dihydro-2H-thiopyran-5-yl)-phenylmethanone (CID 102599576) is (6-methylsulfanyl-4-phenyl-2-piperidin-1-yl-3,4-dihydro-2H-thiopyran-5-yl)-phenylmethanone.
What is the SMILES notation for (6-methylsulfanyl-4-phenyl-2-piperidin-1-yl-3,4-dihydro-2H-thiopyran-5-yl)-phenylmethanone?
The canonical SMILES for (6-methylsulfanyl-4-phenyl-2-piperidin-1-yl-3,4-dihydro-2H-thiopyran-5-yl)-phenylmethanone is CSC1=C(C(=O)c2ccccc2)C(c2ccccc2)CC(N2CCCCC2)S1.
What is the InChIKey of (6-methylsulfanyl-4-phenyl-2-piperidin-1-yl-3,4-dihydro-2H-thiopyran-5-yl)-phenylmethanone?
The InChIKey is XBLLWMCRRKYMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NOS2/c1-27-24-22(23(26)19-13-7-3-8-14-19)20(18-11-5-2-6-12-18)17-21(28-24)25-15-9-4-10-16-25/h2-3,5-8,11-14,20-21H,4,9-10,15-17H2,1H3.
What are the key properties of (6-methylsulfanyl-4-phenyl-2-piperidin-1-yl-3,4-dihydro-2H-thiopyran-5-yl)-phenylmethanone?
(6-methylsulfanyl-4-phenyl-2-piperidin-1-yl-3,4-dihydro-2H-thiopyran-5-yl)-phenylmethanone has a molecular weight of 409.62 g/mol, XLogP of 6.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methylsulfanyl-4-phenyl-2-piperidin-1-yl-3,4-dihydro-2H-thiopyran-5-yl)-phenylmethanone is sourced from PubChem (CID 102599576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).