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

C23H29N5O2S2 — CID 3833242

IUPAC5-[[2-(4-ethylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCCN1C(=O)C(=Cc2c(N3CCN(CC)CC3)nc3ccccn3c2=O)SC1=S
InChIInChI=1S/C23H29N5O2S2/c1-3-5-7-11-28-22(30)18(32-23(28)31)16-17-20(26-14-12-25(4-2)13-15-26)24-19-9-6-8-10-27(19)21(17)29/h6,8-10,16H,3-5,7,11-15H2,1-2H3
InChIKeyNDCLEHIJMRNJCP-UHFFFAOYSA-N
MW471.65 g/mol
LogP3.23
Rot. Bonds7

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

5-[[2-(4-ethylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3833242) has the molecular formula C23H29N5O2S2 and a molecular weight of 471.65 g/mol. Its IUPAC name is 5-[[2-(4-ethylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[2-(4-ethylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID3833242
Molecular FormulaC23H29N5O2S2
Molecular Weight471.65 g/mol
Exact Mass471.18
IUPAC Name5-[[2-(4-ethylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCCN1C(=O)C(=Cc2c(N3CCN(CC)CC3)nc3ccccn3c2=O)SC1=S
InChIInChI=1S/C23H29N5O2S2/c1-3-5-7-11-28-22(30)18(32-23(28)31)16-17-20(26-14-12-25(4-2)13-15-26)24-19-9-6-8-10-27(19)21(17)29/h6,8-10,16H,3-5,7,11-15H2,1-2H3
InChIKeyNDCLEHIJMRNJCP-UHFFFAOYSA-N
XLogP3.23
TPSA61.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.65
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5Z)-3-heptyl-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 6394381
3-heptyl-5-[(4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3348170
5-[[2-(4-benzylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3767358
(5Z)-3-octyl-5-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6367764
3-octyl-5-[(4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3280241
5-[[2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3336731
5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4629987
ethyl 4-[3-[(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperazine-1-carboxylate
CID 3283195
(5Z)-5-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 98155758
5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3651338
(5E)-5-[[2-(2,6-dimethylmorpholin-4-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18805345
3-butyl-5-[[2-(3,5-dimethylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5166395

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-ethylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[2-(4-ethylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3833242) is 5-[[2-(4-ethylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[2-(4-ethylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[2-(4-ethylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCN1C(=O)C(=Cc2c(N3CCN(CC)CC3)nc3ccccn3c2=O)SC1=S.
What is the InChIKey of 5-[[2-(4-ethylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is NDCLEHIJMRNJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2S2/c1-3-5-7-11-28-22(30)18(32-23(28)31)16-17-20(26-14-12-25(4-2)13-15-26)24-19-9-6-8-10-27(19)21(17)29/h6,8-10,16H,3-5,7,11-15H2,1-2H3.
What are the key properties of 5-[[2-(4-ethylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[2-(4-ethylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 471.65 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4-ethylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3833242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).