1-[2-[2-[4-(4-benzoylpiperidin-1-yl)butoxy]-5-methoxyphenyl]-1,3-thiazolidin-3-yl]ethanone

C28H36N2O4S — CID 14089147

IUPAC1-[2-[2-[4-(4-benzoylpiperidin-1-yl)butoxy]-5-methoxyphenyl]-1,3-thiazolidin-3-yl]ethanone
SMILESCOc1ccc(OCCCCN2CCC(C(=O)c3ccccc3)CC2)c(C2SCCN2C(C)=O)c1
InChIInChI=1S/C28H36N2O4S/c1-21(31)30-17-19-35-28(30)25-20-24(33-2)10-11-26(25)34-18-7-6-14-29-15-12-23(13-16-29)27(32)22-8-4-3-5-9-22/h3-5,8-11,20,23,28H,6-7,12-19H2,1-2H3
InChIKeyDRQJGGLIVMKLDO-UHFFFAOYSA-N
MW496.67 g/mol
LogP5.04
Rot. Bonds10

About 1-[2-[2-[4-(4-benzoylpiperidin-1-yl)butoxy]-5-methoxyphenyl]-1,3-thiazolidin-3-yl]ethanone

1-[2-[2-[4-(4-benzoylpiperidin-1-yl)butoxy]-5-methoxyphenyl]-1,3-thiazolidin-3-yl]ethanone (PubChem CID 14089147) has the molecular formula C28H36N2O4S and a molecular weight of 496.67 g/mol. Its IUPAC name is 1-[2-[2-[4-(4-benzoylpiperidin-1-yl)butoxy]-5-methoxyphenyl]-1,3-thiazolidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-[2-[4-(4-benzoylpiperidin-1-yl)butoxy]-5-methoxyphenyl]-1,3-thiazolidin-3-yl]ethanone
PubChem CID14089147
Molecular FormulaC28H36N2O4S
Molecular Weight496.67 g/mol
Exact Mass496.24
IUPAC Name1-[2-[2-[4-(4-benzoylpiperidin-1-yl)butoxy]-5-methoxyphenyl]-1,3-thiazolidin-3-yl]ethanone
SMILESCOc1ccc(OCCCCN2CCC(C(=O)c3ccccc3)CC2)c(C2SCCN2C(C)=O)c1
InChIInChI=1S/C28H36N2O4S/c1-21(31)30-17-19-35-28(30)25-20-24(33-2)10-11-26(25)34-18-7-6-14-29-15-12-23(13-16-29)27(32)22-8-4-3-5-9-22/h3-5,8-11,20,23,28H,6-7,12-19H2,1-2H3
InChIKeyDRQJGGLIVMKLDO-UHFFFAOYSA-N
XLogP5.04
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.67
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-(2,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-(3-methoxyphenyl)methanone
CID 7288628
2-(2,5-dimethoxyphenyl)-N-phenyl-1,3-thiazolidine-3-carboxamide
CID 3309757
1-[1-[3-(4-benzoylpiperidin-1-yl)propyl]-5-methoxyindol-3-yl]ethanone
CID 23641667
1-[(2R)-2-(2,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]butan-1-one
CID 7262533
N-[4-[4-(2,4-dimethoxybenzoyl)piperidin-1-yl]butyl]benzamide
CID 175293067
(1-hexylpiperidin-4-yl)-phenylmethanone
CID 21135926
(1-heptylpiperidin-4-yl)-phenylmethanone
CID 72793584
[2-(2,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-(4-ethylphenyl)methanone
CID 3343398
[2-(2,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-(4-iodophenyl)methanone
CID 122330377
[2-(2,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-(oxolan-3-yl)methanone
CID 122330289
[2-(2,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-indolizin-2-ylmethanone
CID 122330326
3-chloro-1-[2-(2,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-2,2-dimethylpropan-1-one
CID 3422650

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[4-(4-benzoylpiperidin-1-yl)butoxy]-5-methoxyphenyl]-1,3-thiazolidin-3-yl]ethanone?
The IUPAC name of 1-[2-[2-[4-(4-benzoylpiperidin-1-yl)butoxy]-5-methoxyphenyl]-1,3-thiazolidin-3-yl]ethanone (CID 14089147) is 1-[2-[2-[4-(4-benzoylpiperidin-1-yl)butoxy]-5-methoxyphenyl]-1,3-thiazolidin-3-yl]ethanone.
What is the SMILES notation for 1-[2-[2-[4-(4-benzoylpiperidin-1-yl)butoxy]-5-methoxyphenyl]-1,3-thiazolidin-3-yl]ethanone?
The canonical SMILES for 1-[2-[2-[4-(4-benzoylpiperidin-1-yl)butoxy]-5-methoxyphenyl]-1,3-thiazolidin-3-yl]ethanone is COc1ccc(OCCCCN2CCC(C(=O)c3ccccc3)CC2)c(C2SCCN2C(C)=O)c1.
What is the InChIKey of 1-[2-[2-[4-(4-benzoylpiperidin-1-yl)butoxy]-5-methoxyphenyl]-1,3-thiazolidin-3-yl]ethanone?
The InChIKey is DRQJGGLIVMKLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O4S/c1-21(31)30-17-19-35-28(30)25-20-24(33-2)10-11-26(25)34-18-7-6-14-29-15-12-23(13-16-29)27(32)22-8-4-3-5-9-22/h3-5,8-11,20,23,28H,6-7,12-19H2,1-2H3.
What are the key properties of 1-[2-[2-[4-(4-benzoylpiperidin-1-yl)butoxy]-5-methoxyphenyl]-1,3-thiazolidin-3-yl]ethanone?
1-[2-[2-[4-(4-benzoylpiperidin-1-yl)butoxy]-5-methoxyphenyl]-1,3-thiazolidin-3-yl]ethanone has a molecular weight of 496.67 g/mol, XLogP of 5.04, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[4-(4-benzoylpiperidin-1-yl)butoxy]-5-methoxyphenyl]-1,3-thiazolidin-3-yl]ethanone is sourced from PubChem (CID 14089147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).