[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-(6-methylsulfanyl-3-pyridinyl)methanone

C22H28N2O3S — CID 86885379

IUPAC[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-(6-methylsulfanyl-3-pyridinyl)methanone
SMILESCOc1cc(CCC2CCN(C(=O)c3ccc(SC)nc3)CC2)cc(OC)c1
InChIInChI=1S/C22H28N2O3S/c1-26-19-12-17(13-20(14-19)27-2)5-4-16-8-10-24(11-9-16)22(25)18-6-7-21(28-3)23-15-18/h6-7,12-16H,4-5,8-11H2,1-3H3
InChIKeyLHYUDBGIWWKOME-UHFFFAOYSA-N
MW400.54 g/mol
LogP4.31
Rot. Bonds7

About [4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-(6-methylsulfanyl-3-pyridinyl)methanone

[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-(6-methylsulfanyl-3-pyridinyl)methanone (PubChem CID 86885379) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is [4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-(6-methylsulfanyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-(6-methylsulfanyl-3-pyridinyl)methanone
PubChem CID86885379
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-(6-methylsulfanyl-3-pyridinyl)methanone
SMILESCOc1cc(CCC2CCN(C(=O)c3ccc(SC)nc3)CC2)cc(OC)c1
InChIInChI=1S/C22H28N2O3S/c1-26-19-12-17(13-20(14-19)27-2)5-4-16-8-10-24(11-9-16)22(25)18-6-7-21(28-3)23-15-18/h6-7,12-16H,4-5,8-11H2,1-3H3
InChIKeyLHYUDBGIWWKOME-UHFFFAOYSA-N
XLogP4.31
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-(6-imidazol-1-yl-3-pyridinyl)methanone
CID 39975735
[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 47017711
(6-methylsulfanyl-3-pyridinyl)-piperidin-1-ylmethanone
CID 142545270
2-[4-[4-[2-(4-methoxyphenyl)ethyl]piperidine-1-carbonyl]phenoxy]acetamide
CID 17409629
(5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]methanone
CID 46552669
2-amino-1-[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-3-methoxypropan-1-one
CID 120984497
[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-[(2R,4S)-4-hydroxypyrrolidin-2-yl]methanone
CID 125150871
[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-[4-(pyridin-3-ylmethylsulfanyl)phenyl]methanone
CID 55691441
[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]-[4-(2-phenylethyl)piperidin-1-yl]methanone
CID 56754313
[6-[(2R)-2-methylpyrrolidin-1-yl]-3-pyridinyl]-[4-(2-phenylethyl)piperidin-1-yl]methanone
CID 95207332
(3,5-dimethoxyphenyl)-[4-[(4-fluorophenoxy)methyl]piperidin-1-yl]methanone
CID 110411665
[6-[3-(4-methoxyphenoxy)propylsulfanyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 55578558

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-(6-methylsulfanyl-3-pyridinyl)methanone?
The IUPAC name of [4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-(6-methylsulfanyl-3-pyridinyl)methanone (CID 86885379) is [4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-(6-methylsulfanyl-3-pyridinyl)methanone.
What is the SMILES notation for [4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-(6-methylsulfanyl-3-pyridinyl)methanone?
The canonical SMILES for [4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-(6-methylsulfanyl-3-pyridinyl)methanone is COc1cc(CCC2CCN(C(=O)c3ccc(SC)nc3)CC2)cc(OC)c1.
What is the InChIKey of [4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-(6-methylsulfanyl-3-pyridinyl)methanone?
The InChIKey is LHYUDBGIWWKOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-26-19-12-17(13-20(14-19)27-2)5-4-16-8-10-24(11-9-16)22(25)18-6-7-21(28-3)23-15-18/h6-7,12-16H,4-5,8-11H2,1-3H3.
What are the key properties of [4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-(6-methylsulfanyl-3-pyridinyl)methanone?
[4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-(6-methylsulfanyl-3-pyridinyl)methanone has a molecular weight of 400.54 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3,5-dimethoxyphenyl)ethyl]piperidin-1-yl]-(6-methylsulfanyl-3-pyridinyl)methanone is sourced from PubChem (CID 86885379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).