(5E)-5-[[2-(4-ethylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-methylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C24H31N5O2S2 — CID 92949428

IUPAC(5E)-5-[[2-(4-ethylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-methylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2/SC(=S)N(CCC(C)C)C2=O)CC1
InChIInChI=1S/C24H31N5O2S2/c1-5-26-11-13-27(14-12-26)21-18(22(30)28-9-6-7-17(4)20(28)25-21)15-19-23(31)29(24(32)33-19)10-8-16(2)3/h6-7,9,15-16H,5,8,10-14H2,1-4H3/b19-15+
InChIKeyFMFBSUSNGDBFIP-XDJHFCHBSA-N
MW485.68 g/mol
LogP3.39
Rot. Bonds6

About (5E)-5-[[2-(4-ethylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-methylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[2-(4-ethylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-methylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 92949428) has the molecular formula C24H31N5O2S2 and a molecular weight of 485.68 g/mol. Its IUPAC name is (5E)-5-[[2-(4-ethylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-methylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[2-(4-ethylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-methylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID92949428
Molecular FormulaC24H31N5O2S2
Molecular Weight485.68 g/mol
Exact Mass485.19
IUPAC Name(5E)-5-[[2-(4-ethylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-methylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2/SC(=S)N(CCC(C)C)C2=O)CC1
InChIInChI=1S/C24H31N5O2S2/c1-5-26-11-13-27(14-12-26)21-18(22(30)28-9-6-7-17(4)20(28)25-21)15-19-23(31)29(24(32)33-19)10-8-16(2)3/h6-7,9,15-16H,5,8,10-14H2,1-4H3/b19-15+
InChIKeyFMFBSUSNGDBFIP-XDJHFCHBSA-N
XLogP3.39
TPSA61.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.68
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (5E)-5-[[2-(4-ethylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-methylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one with MolForge

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Related Compounds

5-[[2-(4-ethylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1405178
5-[[2-(4-ethylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3147292
(5Z)-5-[[2-(4-ethylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1394416
3-ethyl-5-[[9-methyl-2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3140374
5-[(9-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3334651
3-(2-methoxyethyl)-5-[[9-methyl-2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5127950
3-cyclohexyl-5-[[2-(4-ethylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3694765
3-ethyl-5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3464431
(5Z)-5-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 92845580
(5E)-3-butyl-5-[(9-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 22529455
(5Z)-5-[(9-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6368983
(5E)-3-benzyl-5-[[9-methyl-2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 56684019

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[2-(4-ethylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-methylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[2-(4-ethylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-methylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 92949428) is (5E)-5-[[2-(4-ethylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-methylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[2-(4-ethylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-methylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[2-(4-ethylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-methylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2/SC(=S)N(CCC(C)C)C2=O)CC1.
What is the InChIKey of (5E)-5-[[2-(4-ethylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-methylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is FMFBSUSNGDBFIP-XDJHFCHBSA-N. The full InChI is InChI=1S/C24H31N5O2S2/c1-5-26-11-13-27(14-12-26)21-18(22(30)28-9-6-7-17(4)20(28)25-21)15-19-23(31)29(24(32)33-19)10-8-16(2)3/h6-7,9,15-16H,5,8,10-14H2,1-4H3/b19-15+.
What are the key properties of (5E)-5-[[2-(4-ethylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-methylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[[2-(4-ethylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-methylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 485.68 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[2-(4-ethylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-methylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 92949428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).