3-[[1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one

C20H27N5O3S — CID 126943210

IUPAC3-[[1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one
SMILESO=c1cc(-c2cccnc2)ncn1CC1CCN(CCN2CCCS2(=O)=O)CC1
InChIInChI=1S/C20H27N5O3S/c26-20-13-19(18-3-1-6-21-14-18)22-16-24(20)15-17-4-8-23(9-5-17)10-11-25-7-2-12-29(25,27)28/h1,3,6,13-14,16-17H,2,4-5,7-12,15H2
InChIKeyXZYVFGJRAKQIQP-UHFFFAOYSA-N
MW417.54 g/mol
LogP1.05
Rot. Bonds6

About 3-[[1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one

3-[[1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one (PubChem CID 126943210) has the molecular formula C20H27N5O3S and a molecular weight of 417.54 g/mol. Its IUPAC name is 3-[[1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one
PubChem CID126943210
Molecular FormulaC20H27N5O3S
Molecular Weight417.54 g/mol
Exact Mass417.18
IUPAC Name3-[[1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one
SMILESO=c1cc(-c2cccnc2)ncn1CC1CCN(CCN2CCCS2(=O)=O)CC1
InChIInChI=1S/C20H27N5O3S/c26-20-13-19(18-3-1-6-21-14-18)22-16-24(20)15-17-4-8-23(9-5-17)10-11-25-7-2-12-29(25,27)28/h1,3,6,13-14,16-17H,2,4-5,7-12,15H2
InChIKeyXZYVFGJRAKQIQP-UHFFFAOYSA-N
XLogP1.05
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[[1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one with MolForge

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Related Compounds

6-pyridin-3-yl-3-[[1-[2-(triazol-2-yl)ethyl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 126943101
3-[[1-(cyclobutylmethyl)piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one
CID 126943238
3-[[1-(2-pyrazol-1-ylethyl)piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one
CID 126943045
1-[2-[4-[(6-oxo-4-pyridin-3-ylpyrimidin-1-yl)methyl]piperidin-1-yl]ethyl]azepan-2-one
CID 126943221
3-[[1-(azepan-1-ylsulfonyl)piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one
CID 126943090
3-[[1-[(6-hydroxy-1,4-dioxepan-6-yl)methyl]piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one
CID 126943304
3-[[1-(cyclopent-3-ene-1-carbonyl)piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one
CID 126942974
6-pyridin-3-yl-3-[[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 126943005
3-[4-[(6-oxo-4-pyridin-3-ylpyrimidin-1-yl)methyl]piperidin-1-yl]azepan-2-one
CID 126943228
3-[[1-(2-pyrazol-1-ylethyl)piperidin-4-yl]methyl]-6-pyridin-4-ylpyrimidin-4-one
CID 126942600
3-[[1-(2-oxo-1H-pyrazin-3-yl)piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one
CID 126943270
3-[[1-[2-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one
CID 126943273

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one?
The IUPAC name of 3-[[1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one (CID 126943210) is 3-[[1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one.
What is the SMILES notation for 3-[[1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one?
The canonical SMILES for 3-[[1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one is O=c1cc(-c2cccnc2)ncn1CC1CCN(CCN2CCCS2(=O)=O)CC1.
What is the InChIKey of 3-[[1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one?
The InChIKey is XZYVFGJRAKQIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3S/c26-20-13-19(18-3-1-6-21-14-18)22-16-24(20)15-17-4-8-23(9-5-17)10-11-25-7-2-12-29(25,27)28/h1,3,6,13-14,16-17H,2,4-5,7-12,15H2.
What are the key properties of 3-[[1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one?
3-[[1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one has a molecular weight of 417.54 g/mol, XLogP of 1.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]piperidin-4-yl]methyl]-6-pyridin-3-ylpyrimidin-4-one is sourced from PubChem (CID 126943210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).