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

C20H29BrN2O2S — CID 23029410

IUPAC5-[[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]methyl]-3-propan-2-yl-1,3-thiazolidin-2-one
SMILESCOc1ccc(Br)c(CC2CCN(CC3CN(C(C)C)C(=O)S3)CC2)c1
InChIInChI=1S/C20H29BrN2O2S/c1-14(2)23-13-18(26-20(23)24)12-22-8-6-15(7-9-22)10-16-11-17(25-3)4-5-19(16)21/h4-5,11,14-15,18H,6-10,12-13H2,1-3H3
InChIKeyJGDZKYWVYCQMTK-UHFFFAOYSA-N
MW441.44 g/mol
LogP4.66
Rot. Bonds6

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

5-[[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]methyl]-3-propan-2-yl-1,3-thiazolidin-2-one (PubChem CID 23029410) has the molecular formula C20H29BrN2O2S and a molecular weight of 441.44 g/mol. Its IUPAC name is 5-[[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]methyl]-3-propan-2-yl-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name5-[[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]methyl]-3-propan-2-yl-1,3-thiazolidin-2-one
PubChem CID23029410
Molecular FormulaC20H29BrN2O2S
Molecular Weight441.44 g/mol
Exact Mass440.11
IUPAC Name5-[[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]methyl]-3-propan-2-yl-1,3-thiazolidin-2-one
SMILESCOc1ccc(Br)c(CC2CCN(CC3CN(C(C)C)C(=O)S3)CC2)c1
InChIInChI=1S/C20H29BrN2O2S/c1-14(2)23-13-18(26-20(23)24)12-22-8-6-15(7-9-22)10-16-11-17(25-3)4-5-19(16)21/h4-5,11,14-15,18H,6-10,12-13H2,1-3H3
InChIKeyJGDZKYWVYCQMTK-UHFFFAOYSA-N
XLogP4.66
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 54.66
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-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3-(4-methoxyphenyl)-1,3-thiazolidin-2-one
CID 23029222
5-[[4-[(2-bromo-5-ethoxyphenyl)methyl]piperidin-1-yl]methyl]-3-propyl-1,3-thiazolidin-2-one
CID 23030143
5-[[4-[(2-chloro-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3-(4-methoxyphenyl)-1,3-thiazolidin-2-one
CID 23029150
1-benzyl-4-[[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]methyl]-3-methylimidazolidin-2-one
CID 23029094
2-[4-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]piperidin-1-yl]ethanol
CID 23029899
4-[(2-bromo-5-methoxyphenyl)methyl]-1-[2-[1-(2-methoxyethyl)piperidin-4-yl]ethyl]piperidine
CID 23029159
3-benzyl-5-[[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]methyl]-1,3-oxazinan-2-one
CID 23029979
5-[[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]methyl]-3-cyclohexyl-1,3-oxazinan-2-one
CID 23029393
3-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]-N,N-dimethylpiperidine-1-sulfonamide
CID 23029660
4-[3-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]propyl]-N,N-diethylcyclohexan-1-amine
CID 23028954
1-[4-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]piperidin-1-yl]-2,2,2-trifluoroethanone
CID 23029903
1-[(2-bromo-5-methoxyphenyl)methyl]-3-(bromomethyl)pyrrolidine
CID 80691864

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]methyl]-3-propan-2-yl-1,3-thiazolidin-2-one?
The IUPAC name of 5-[[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]methyl]-3-propan-2-yl-1,3-thiazolidin-2-one (CID 23029410) is 5-[[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]methyl]-3-propan-2-yl-1,3-thiazolidin-2-one.
What is the SMILES notation for 5-[[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]methyl]-3-propan-2-yl-1,3-thiazolidin-2-one?
The canonical SMILES for 5-[[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]methyl]-3-propan-2-yl-1,3-thiazolidin-2-one is COc1ccc(Br)c(CC2CCN(CC3CN(C(C)C)C(=O)S3)CC2)c1.
What is the InChIKey of 5-[[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]methyl]-3-propan-2-yl-1,3-thiazolidin-2-one?
The InChIKey is JGDZKYWVYCQMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BrN2O2S/c1-14(2)23-13-18(26-20(23)24)12-22-8-6-15(7-9-22)10-16-11-17(25-3)4-5-19(16)21/h4-5,11,14-15,18H,6-10,12-13H2,1-3H3.
What are the key properties of 5-[[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]methyl]-3-propan-2-yl-1,3-thiazolidin-2-one?
5-[[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]methyl]-3-propan-2-yl-1,3-thiazolidin-2-one has a molecular weight of 441.44 g/mol, XLogP of 4.66, 6 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-methoxyphenyl)methyl]piperidin-1-yl]methyl]-3-propan-2-yl-1,3-thiazolidin-2-one is sourced from PubChem (CID 23029410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).