(2S)-2-(3,4-dimethoxyphenyl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one

C18H27N2O3S+ — CID 6960848

IUPAC(2S)-2-(3,4-dimethoxyphenyl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one
SMILESCOc1ccc([C@@H]2SCC(=O)N2CC[NH+]2CCCCC2)cc1OC
InChIInChI=1S/C18H26N2O3S/c1-22-15-7-6-14(12-16(15)23-2)18-20(17(21)13-24-18)11-10-19-8-4-3-5-9-19/h6-7,12,18H,3-5,8-11,13H2,1-2H3/p+1/t18-/m0/s1
InChIKeyUMDIHOOKNDQYIW-SFHVURJKSA-O
MW351.49 g/mol
LogP1.35
Rot. Bonds6

About (2S)-2-(3,4-dimethoxyphenyl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one

(2S)-2-(3,4-dimethoxyphenyl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one (PubChem CID 6960848) has the molecular formula C18H27N2O3S+ and a molecular weight of 351.49 g/mol. Its IUPAC name is (2S)-2-(3,4-dimethoxyphenyl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2S)-2-(3,4-dimethoxyphenyl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one
PubChem CID6960848
Molecular FormulaC18H27N2O3S+
Molecular Weight351.49 g/mol
Exact Mass351.17
IUPAC Name(2S)-2-(3,4-dimethoxyphenyl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one
SMILESCOc1ccc([C@@H]2SCC(=O)N2CC[NH+]2CCCCC2)cc1OC
InChIInChI=1S/C18H26N2O3S/c1-22-15-7-6-14(12-16(15)23-2)18-20(17(21)13-24-18)11-10-19-8-4-3-5-9-19/h6-7,12,18H,3-5,8-11,13H2,1-2H3/p+1/t18-/m0/s1
InChIKeyUMDIHOOKNDQYIW-SFHVURJKSA-O
XLogP1.35
TPSA43.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(4-hydroxy-3-methoxyphenyl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one
CID 6935348
(2S)-2-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazolidin-4-one
CID 7107838
2-(1,3-benzodioxol-5-yl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one
CID 3692735
3-[2-(3,4-dimethoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]propanenitrile
CID 3859836
2-(3,4-dimethoxyphenyl)-3-(2-ethoxyethyl)-1,3-thiazolidin-4-one
CID 3817985
(2S)-3-(2-piperidin-1-ium-1-ylethyl)-2-(4-propan-2-ylphenyl)-1,3-thiazolidin-4-one
CID 6935354
(2R)-2-(3-nitrophenyl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one
CID 6937476
3-[(2,6-difluorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,3-thiazolidin-4-one
CID 3388079
3-[2-(diethylamino)ethyl]-2-(3-ethoxy-4-methoxyphenyl)-1,3-thiazolidin-4-one
CID 23854988
(2S)-2-(4-hydroxy-3-methoxyphenyl)-3-(2-piperidin-1-ylethyl)-1,3-thiazolidin-4-one
CID 742773
2-(3-ethoxy-4-methoxyphenyl)-3-(2-ethylsulfanylethyl)-1,3-thiazolidin-4-one
CID 3807342
2-(4-hydroxy-3-methoxyphenyl)-3-(2-piperidin-1-ylethyl)-1,3-thiazolidin-4-one;hydrochloride
CID 2881512

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dimethoxyphenyl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one?
The IUPAC name of (2S)-2-(3,4-dimethoxyphenyl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one (CID 6960848) is (2S)-2-(3,4-dimethoxyphenyl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for (2S)-2-(3,4-dimethoxyphenyl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one?
The canonical SMILES for (2S)-2-(3,4-dimethoxyphenyl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one is COc1ccc([C@@H]2SCC(=O)N2CC[NH+]2CCCCC2)cc1OC.
What is the InChIKey of (2S)-2-(3,4-dimethoxyphenyl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one?
The InChIKey is UMDIHOOKNDQYIW-SFHVURJKSA-O. The full InChI is InChI=1S/C18H26N2O3S/c1-22-15-7-6-14(12-16(15)23-2)18-20(17(21)13-24-18)11-10-19-8-4-3-5-9-19/h6-7,12,18H,3-5,8-11,13H2,1-2H3/p+1/t18-/m0/s1.
What are the key properties of (2S)-2-(3,4-dimethoxyphenyl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one?
(2S)-2-(3,4-dimethoxyphenyl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one has a molecular weight of 351.49 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dimethoxyphenyl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 6960848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).