[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-[4-(pyridin-3-ylmethylsulfanyl)phenyl]methanone

C27H30N2O2S — CID 55691441

IUPAC[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-[4-(pyridin-3-ylmethylsulfanyl)phenyl]methanone
SMILESCOc1ccc(CCC2CCN(C(=O)c3ccc(SCc4cccnc4)cc3)CC2)cc1
InChIInChI=1S/C27H30N2O2S/c1-31-25-10-6-21(7-11-25)4-5-22-14-17-29(18-15-22)27(30)24-8-12-26(13-9-24)32-20-23-3-2-16-28-19-23/h2-3,6-13,16,19,22H,4-5,14-15,17-18,20H2,1H3
InChIKeyQFVYFTKWFJNPMG-UHFFFAOYSA-N
MW446.62 g/mol
LogP5.87
Rot. Bonds8

About [4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-[4-(pyridin-3-ylmethylsulfanyl)phenyl]methanone

[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-[4-(pyridin-3-ylmethylsulfanyl)phenyl]methanone (PubChem CID 55691441) has the molecular formula C27H30N2O2S and a molecular weight of 446.62 g/mol. Its IUPAC name is [4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-[4-(pyridin-3-ylmethylsulfanyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-[4-(pyridin-3-ylmethylsulfanyl)phenyl]methanone
PubChem CID55691441
Molecular FormulaC27H30N2O2S
Molecular Weight446.62 g/mol
Exact Mass446.20
IUPAC Name[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-[4-(pyridin-3-ylmethylsulfanyl)phenyl]methanone
SMILESCOc1ccc(CCC2CCN(C(=O)c3ccc(SCc4cccnc4)cc3)CC2)cc1
InChIInChI=1S/C27H30N2O2S/c1-31-25-10-6-21(7-11-25)4-5-22-14-17-29(18-15-22)27(30)24-8-12-26(13-9-24)32-20-23-3-2-16-28-19-23/h2-3,6-13,16,19,22H,4-5,14-15,17-18,20H2,1H3
InChIKeyQFVYFTKWFJNPMG-UHFFFAOYSA-N
XLogP5.87
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.62
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-[4-(pyridin-3-ylmethylsulfanyl)phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(pyridin-3-ylmethylsulfanyl)ethanone
CID 55670291
[4-(4-methoxyphenoxy)phenyl]-[3-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methanone
CID 166623335
[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-[4-(pyridin-3-ylmethylsulfanyl)phenyl]methanone
CID 55686756
N-[2-(dimethylamino)ethyl]-1-[4-(pyridin-3-ylmethylsulfanyl)benzoyl]piperidine-4-carboxamide
CID 86862340
2-[4-[4-[2-(4-methoxyphenyl)ethyl]piperidine-1-carbonyl]phenoxy]acetamide
CID 17409629
2-(4-methoxyphenyl)-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]ethanesulfonamide
CID 71786405
[4-(2-aminoethyl)phenyl]-[4-(pyridin-3-ylmethyl)piperidin-1-yl]methanone;dihydrochloride
CID 154909016
ethyl 1-[4-(pyridin-3-ylmethylsulfanyl)benzoyl]piperidine-3-carboxylate
CID 55684571
N-ethyl-4-[4-[2-(4-methoxyphenyl)ethyl]piperidine-1-carbonyl]benzenesulfonamide
CID 46808163
(2,4-dimethyl-1,3-thiazol-5-yl)-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]methanone
CID 55481734
[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 56813827
(3-methoxy-4-methylphenyl)-[4-(pyridin-3-ylmethyl)piperidin-1-yl]methanone
CID 136519929

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-[4-(pyridin-3-ylmethylsulfanyl)phenyl]methanone?
The IUPAC name of [4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-[4-(pyridin-3-ylmethylsulfanyl)phenyl]methanone (CID 55691441) is [4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-[4-(pyridin-3-ylmethylsulfanyl)phenyl]methanone.
What is the SMILES notation for [4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-[4-(pyridin-3-ylmethylsulfanyl)phenyl]methanone?
The canonical SMILES for [4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-[4-(pyridin-3-ylmethylsulfanyl)phenyl]methanone is COc1ccc(CCC2CCN(C(=O)c3ccc(SCc4cccnc4)cc3)CC2)cc1.
What is the InChIKey of [4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-[4-(pyridin-3-ylmethylsulfanyl)phenyl]methanone?
The InChIKey is QFVYFTKWFJNPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O2S/c1-31-25-10-6-21(7-11-25)4-5-22-14-17-29(18-15-22)27(30)24-8-12-26(13-9-24)32-20-23-3-2-16-28-19-23/h2-3,6-13,16,19,22H,4-5,14-15,17-18,20H2,1H3.
What are the key properties of [4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-[4-(pyridin-3-ylmethylsulfanyl)phenyl]methanone?
[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-[4-(pyridin-3-ylmethylsulfanyl)phenyl]methanone has a molecular weight of 446.62 g/mol, XLogP of 5.87, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-[4-(pyridin-3-ylmethylsulfanyl)phenyl]methanone is sourced from PubChem (CID 55691441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).