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

C19H29N2OS+ — CID 6935354

IUPAC(2S)-3-(2-piperidin-1-ium-1-ylethyl)-2-(4-propan-2-ylphenyl)-1,3-thiazolidin-4-one
SMILESCC(C)c1ccc([C@@H]2SCC(=O)N2CC[NH+]2CCCCC2)cc1
InChIInChI=1S/C19H28N2OS/c1-15(2)16-6-8-17(9-7-16)19-21(18(22)14-23-19)13-12-20-10-4-3-5-11-20/h6-9,15,19H,3-5,10-14H2,1-2H3/p+1/t19-/m0/s1
InChIKeyGRYURVYERZABFR-IBGZPJMESA-O
MW333.52 g/mol
LogP2.45
Rot. Bonds5

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

(2S)-3-(2-piperidin-1-ium-1-ylethyl)-2-(4-propan-2-ylphenyl)-1,3-thiazolidin-4-one (PubChem CID 6935354) has the molecular formula C19H29N2OS+ and a molecular weight of 333.52 g/mol. Its IUPAC name is (2S)-3-(2-piperidin-1-ium-1-ylethyl)-2-(4-propan-2-ylphenyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2S)-3-(2-piperidin-1-ium-1-ylethyl)-2-(4-propan-2-ylphenyl)-1,3-thiazolidin-4-one
PubChem CID6935354
Molecular FormulaC19H29N2OS+
Molecular Weight333.52 g/mol
Exact Mass333.20
IUPAC Name(2S)-3-(2-piperidin-1-ium-1-ylethyl)-2-(4-propan-2-ylphenyl)-1,3-thiazolidin-4-one
SMILESCC(C)c1ccc([C@@H]2SCC(=O)N2CC[NH+]2CCCCC2)cc1
InChIInChI=1S/C19H28N2OS/c1-15(2)16-6-8-17(9-7-16)19-21(18(22)14-23-19)13-12-20-10-4-3-5-11-20/h6-9,15,19H,3-5,10-14H2,1-2H3/p+1/t19-/m0/s1
InChIKeyGRYURVYERZABFR-IBGZPJMESA-O
XLogP2.45
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.52
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-(3,4-dimethoxyphenyl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one
CID 6960848
2-(1,3-benzodioxol-5-yl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one
CID 3692735
(2S)-2-(4-hydroxy-3-methoxyphenyl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one
CID 6935348
2-(2-fluorophenyl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one
CID 4097761
(2R)-2-(3-nitrophenyl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one
CID 6937476
(2S)-2-(4-chlorophenyl)-3-[2-[(2R)-2-(4-chlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]ethyl]-1,3-thiazolidin-4-one
CID 1207971
(2S)-2-(3,4-dichlorophenyl)-3-(2-piperidin-1-ylethyl)-1,3-thiazolidin-4-one
CID 1372058
(2R)-2-(4-chlorophenyl)-3-[3-(dimethylamino)propyl]-1,3-thiazolidin-4-one
CID 749265
(2S)-3-(3-morpholin-4-ium-4-ylpropyl)-2-phenyl-1,3-thiazolidin-4-one
CID 6936035
2-(4-methoxyphenyl)-3-[2-(propan-2-ylamino)ethyl]-1,3-thiazolidin-4-one
CID 42815102
2-(4-chlorophenyl)-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-4-one
CID 11842587
2-(3,4-dichlorophenyl)-3-(2-piperidin-1-ylethyl)-1,3-thiazolidin-4-one;hydrochloride
CID 2871934

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2-piperidin-1-ium-1-ylethyl)-2-(4-propan-2-ylphenyl)-1,3-thiazolidin-4-one?
The IUPAC name of (2S)-3-(2-piperidin-1-ium-1-ylethyl)-2-(4-propan-2-ylphenyl)-1,3-thiazolidin-4-one (CID 6935354) is (2S)-3-(2-piperidin-1-ium-1-ylethyl)-2-(4-propan-2-ylphenyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for (2S)-3-(2-piperidin-1-ium-1-ylethyl)-2-(4-propan-2-ylphenyl)-1,3-thiazolidin-4-one?
The canonical SMILES for (2S)-3-(2-piperidin-1-ium-1-ylethyl)-2-(4-propan-2-ylphenyl)-1,3-thiazolidin-4-one is CC(C)c1ccc([C@@H]2SCC(=O)N2CC[NH+]2CCCCC2)cc1.
What is the InChIKey of (2S)-3-(2-piperidin-1-ium-1-ylethyl)-2-(4-propan-2-ylphenyl)-1,3-thiazolidin-4-one?
The InChIKey is GRYURVYERZABFR-IBGZPJMESA-O. The full InChI is InChI=1S/C19H28N2OS/c1-15(2)16-6-8-17(9-7-16)19-21(18(22)14-23-19)13-12-20-10-4-3-5-11-20/h6-9,15,19H,3-5,10-14H2,1-2H3/p+1/t19-/m0/s1.
What are the key properties of (2S)-3-(2-piperidin-1-ium-1-ylethyl)-2-(4-propan-2-ylphenyl)-1,3-thiazolidin-4-one?
(2S)-3-(2-piperidin-1-ium-1-ylethyl)-2-(4-propan-2-ylphenyl)-1,3-thiazolidin-4-one has a molecular weight of 333.52 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2-piperidin-1-ium-1-ylethyl)-2-(4-propan-2-ylphenyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 6935354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).