5-[[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]methyl]-3-propyl-1,3-thiazolidin-2-one

C21H31BrN2O2S — CID 23030143

IUPAC5-[[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]methyl]-3-propyl-1,3-thiazolidin-2-one
SMILESCCCN1CC(CN2CCC(Cc3cc(OCC)ccc3Br)CC2)SC1=O
InChIInChI=1S/C21H31BrN2O2S/c1-3-9-24-15-19(27-21(24)25)14-23-10-7-16(8-11-23)12-17-13-18(26-4-2)5-6-20(17)22/h5-6,13,16,19H,3-4,7-12,14-15H2,1-2H3
InChIKeyAKZJEAHXRPPDOI-UHFFFAOYSA-N
MW455.46 g/mol
LogP5.05
Rot. Bonds8

About 5-[[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]methyl]-3-propyl-1,3-thiazolidin-2-one

5-[[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]methyl]-3-propyl-1,3-thiazolidin-2-one (PubChem CID 23030143) has the molecular formula C21H31BrN2O2S and a molecular weight of 455.46 g/mol. Its IUPAC name is 5-[[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]methyl]-3-propyl-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name5-[[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]methyl]-3-propyl-1,3-thiazolidin-2-one
PubChem CID23030143
Molecular FormulaC21H31BrN2O2S
Molecular Weight455.46 g/mol
Exact Mass454.13
IUPAC Name5-[[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]methyl]-3-propyl-1,3-thiazolidin-2-one
SMILESCCCN1CC(CN2CCC(Cc3cc(OCC)ccc3Br)CC2)SC1=O
InChIInChI=1S/C21H31BrN2O2S/c1-3-9-24-15-19(27-21(24)25)14-23-10-7-16(8-11-23)12-17-13-18(26-4-2)5-6-20(17)22/h5-6,13,16,19H,3-4,7-12,14-15H2,1-2H3
InChIKeyAKZJEAHXRPPDOI-UHFFFAOYSA-N
XLogP5.05
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.46
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

5-[[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]methyl]-3-propan-2-yl-1,3-thiazolidin-2-one
CID 23029410
5-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3-(4-methoxyphenyl)-1,3-thiazolidin-2-one
CID 23029222
5-[2-[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]ethyl]-3-(4-methoxyphenyl)-1,3-oxazinan-2-one
CID 23029784
4-[(2-bromo-5-chlorophenyl)methyl]-1-[2-(3-ethoxyphenyl)ethyl]piperidine
CID 22675311
1-benzyl-4-[[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]methyl]-3-methylimidazolidin-2-one
CID 23029094
3-benzyl-5-[[4-[(2-chloro-5-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazolidin-2-one
CID 23028998
3-benzyl-5-[[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazinan-2-one
CID 23029979
1-[3-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]piperidin-1-yl]propan-1-one
CID 23029599
1-[3-[2-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]ethyl]piperidin-1-yl]ethanone
CID 23028959
4-[(2-bromo-5-methoxyphenyl)methyl]-1-[2-[1-(2-methoxyethyl)piperidin-4-yl]ethyl]piperidine
CID 23029159
2-[4-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]piperidin-1-yl]ethanol
CID 23029899
4-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]-N,N-diethylcyclohexan-1-amine
CID 23028954

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]methyl]-3-propyl-1,3-thiazolidin-2-one?
The IUPAC name of 5-[[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]methyl]-3-propyl-1,3-thiazolidin-2-one (CID 23030143) is 5-[[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]methyl]-3-propyl-1,3-thiazolidin-2-one.
What is the SMILES notation for 5-[[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]methyl]-3-propyl-1,3-thiazolidin-2-one?
The canonical SMILES for 5-[[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]methyl]-3-propyl-1,3-thiazolidin-2-one is CCCN1CC(CN2CCC(Cc3cc(OCC)ccc3Br)CC2)SC1=O.
What is the InChIKey of 5-[[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]methyl]-3-propyl-1,3-thiazolidin-2-one?
The InChIKey is AKZJEAHXRPPDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31BrN2O2S/c1-3-9-24-15-19(27-21(24)25)14-23-10-7-16(8-11-23)12-17-13-18(26-4-2)5-6-20(17)22/h5-6,13,16,19H,3-4,7-12,14-15H2,1-2H3.
What are the key properties of 5-[[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]methyl]-3-propyl-1,3-thiazolidin-2-one?
5-[[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]methyl]-3-propyl-1,3-thiazolidin-2-one has a molecular weight of 455.46 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]methyl]-3-propyl-1,3-thiazolidin-2-one is sourced from PubChem (CID 23030143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).