2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-3-hydroxy-1-methyl-6-(piperidin-1-ylmethyl)pyridin-4-one

C21H34N4O4S — CID 96557474

IUPAC2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-3-hydroxy-1-methyl-6-(piperidin-1-ylmethyl)pyridin-4-one
SMILESCn1c(CN2CCCCC2)cc(=O)c(O)c1CN1CCN([C@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C21H34N4O4S/c1-22-18(14-23-6-3-2-4-7-23)13-20(26)21(27)19(22)15-24-8-10-25(11-9-24)17-5-12-30(28,29)16-17/h13,17,27H,2-12,14-16H2,1H3/t17-/m0/s1
InChIKeyFBQGEAAVZBOBMX-KRWDZBQOSA-N
MW438.59 g/mol
LogP0.38
Rot. Bonds5

About 2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-3-hydroxy-1-methyl-6-(piperidin-1-ylmethyl)pyridin-4-one

2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-3-hydroxy-1-methyl-6-(piperidin-1-ylmethyl)pyridin-4-one (PubChem CID 96557474) has the molecular formula C21H34N4O4S and a molecular weight of 438.59 g/mol. Its IUPAC name is 2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-3-hydroxy-1-methyl-6-(piperidin-1-ylmethyl)pyridin-4-one.

Molecular Properties

Compound Name2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-3-hydroxy-1-methyl-6-(piperidin-1-ylmethyl)pyridin-4-one
PubChem CID96557474
Molecular FormulaC21H34N4O4S
Molecular Weight438.59 g/mol
Exact Mass438.23
IUPAC Name2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-3-hydroxy-1-methyl-6-(piperidin-1-ylmethyl)pyridin-4-one
SMILESCn1c(CN2CCCCC2)cc(=O)c(O)c1CN1CCN([C@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C21H34N4O4S/c1-22-18(14-23-6-3-2-4-7-23)13-20(26)21(27)19(22)15-24-8-10-25(11-9-24)17-5-12-30(28,29)16-17/h13,17,27H,2-12,14-16H2,1H3/t17-/m0/s1
InChIKeyFBQGEAAVZBOBMX-KRWDZBQOSA-N
XLogP0.38
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.59
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-3-hydroxy-1-methyl-6-(piperidin-1-ylmethyl)pyridin-4-one with MolForge

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Launch Full Analysis

Related Compounds

1-cyclopentyl-3-hydroxy-6-(hydroxymethyl)-2-(piperidin-1-ylmethyl)pyridin-4-one
CID 94959006
3-hydroxy-6-(hydroxymethyl)-1-methyl-2-[(3-methylpiperidin-1-yl)methyl]pyridin-4-one
CID 82217753
2-[4-(1,1-dioxothiolan-3-yl)-1,4-diazepan-1-yl]ethanol
CID 63312824
3-hydroxy-6-(hydroxymethyl)-1-(2-methoxyethyl)-2-(piperidin-1-ylmethyl)pyridin-4-one
CID 82217685
(3R)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]thiolane 1,1-dioxide
CID 8971441
1-butyl-3-hydroxy-6-(hydroxymethyl)-2-(piperidin-1-ylmethyl)pyridin-4-one
CID 82217385
(1R,9S)-11-[[5-hydroxy-1-methyl-4-oxo-6-(piperidin-1-ylmethyl)-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99982553
[3-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]phenyl]-piperidin-1-ylmethanone
CID 112844471
3-hydroxy-6-(hydroxymethyl)-1-methyl-2-(morpholin-4-ylmethyl)pyridin-4-one;dihydrochloride
CID 24881388
3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]thiolane 1,1-dioxide
CID 42916794
(1S,9S)-11-[[5-hydroxy-1-methyl-6-[[4-(oxan-4-yl)piperazin-1-yl]methyl]-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162987616
2-(azepan-1-ylmethyl)-3-hydroxy-6-(hydroxymethyl)-1-(3-hydroxypropyl)pyridin-4-one
CID 94958490

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-3-hydroxy-1-methyl-6-(piperidin-1-ylmethyl)pyridin-4-one?
The IUPAC name of 2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-3-hydroxy-1-methyl-6-(piperidin-1-ylmethyl)pyridin-4-one (CID 96557474) is 2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-3-hydroxy-1-methyl-6-(piperidin-1-ylmethyl)pyridin-4-one.
What is the SMILES notation for 2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-3-hydroxy-1-methyl-6-(piperidin-1-ylmethyl)pyridin-4-one?
The canonical SMILES for 2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-3-hydroxy-1-methyl-6-(piperidin-1-ylmethyl)pyridin-4-one is Cn1c(CN2CCCCC2)cc(=O)c(O)c1CN1CCN([C@H]2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-3-hydroxy-1-methyl-6-(piperidin-1-ylmethyl)pyridin-4-one?
The InChIKey is FBQGEAAVZBOBMX-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H34N4O4S/c1-22-18(14-23-6-3-2-4-7-23)13-20(26)21(27)19(22)15-24-8-10-25(11-9-24)17-5-12-30(28,29)16-17/h13,17,27H,2-12,14-16H2,1H3/t17-/m0/s1.
What are the key properties of 2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-3-hydroxy-1-methyl-6-(piperidin-1-ylmethyl)pyridin-4-one?
2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-3-hydroxy-1-methyl-6-(piperidin-1-ylmethyl)pyridin-4-one has a molecular weight of 438.59 g/mol, XLogP of 0.38, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-3-hydroxy-1-methyl-6-(piperidin-1-ylmethyl)pyridin-4-one is sourced from PubChem (CID 96557474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).