3-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-4-one

C18H22N4O3S — CID 92846363

IUPAC3-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c(/C=N/[C@H]2CCS(=O)(=O)C2)c(N2CCCCC2)nc2ccccn12
InChIInChI=1S/C18H22N4O3S/c23-18-15(12-19-14-7-11-26(24,25)13-14)17(21-8-3-1-4-9-21)20-16-6-2-5-10-22(16)18/h2,5-6,10,12,14H,1,3-4,7-9,11,13H2/b19-12+/t14-/m0/s1
InChIKeyNSZAXBBWCVHBLT-BXUJETTOSA-N
MW374.47 g/mol
LogP1.29
Rot. Bonds3

About 3-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-4-one

3-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 92846363) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is 3-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-4-one
PubChem CID92846363
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name3-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c(/C=N/[C@H]2CCS(=O)(=O)C2)c(N2CCCCC2)nc2ccccn12
InChIInChI=1S/C18H22N4O3S/c23-18-15(12-19-14-7-11-26(24,25)13-14)17(21-8-3-1-4-9-21)20-16-6-2-5-10-22(16)18/h2,5-6,10,12,14H,1,3-4,7-9,11,13H2/b19-12+/t14-/m0/s1
InChIKeyNSZAXBBWCVHBLT-BXUJETTOSA-N
XLogP1.29
TPSA84.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-4-one with MolForge

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Related Compounds

(5Z)-3-[(3R)-1,1-dioxothiolan-3-yl]-5-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2292733
2-hydroxy-N-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylideneamino]benzamide
CID 4572522
2-hydroxy-N-[(Z)-(4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylideneamino]benzamide
CID 6030150
(E)-3-(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)prop-2-enenitrile
CID 84818371
5-[[2-(azepan-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 3484874
(5E)-5-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 19260655
[(Z)-[2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylideneamino]thiourea
CID 6138228
3-(1,1-dioxothiolan-3-yl)-5-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5117979
(5E)-5-[[2-(4-benzylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 22530073
(5E)-3-(oxolan-2-ylmethyl)-5-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 22529855
1-[3-(2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide
CID 4253755
5-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1316317

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-4-one (CID 92846363) is 3-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-4-one is O=c1c(/C=N/[C@H]2CCS(=O)(=O)C2)c(N2CCCCC2)nc2ccccn12.
What is the InChIKey of 3-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is NSZAXBBWCVHBLT-BXUJETTOSA-N. The full InChI is InChI=1S/C18H22N4O3S/c23-18-15(12-19-14-7-11-26(24,25)13-14)17(21-8-3-1-4-9-21)20-16-6-2-5-10-22(16)18/h2,5-6,10,12,14H,1,3-4,7-9,11,13H2/b19-12+/t14-/m0/s1.
What are the key properties of 3-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-4-one?
3-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 374.47 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 92846363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).