(5E)-5-[[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C24H28N4O3S2 — CID 124837940

IUPAC(5E)-5-[[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC[C@@H]1C[C@H](C)CN(c2nc3ccccn3c(=O)c2/C=C2/SC(=S)N(C[C@H]3CCCO3)C2=O)C1
InChIInChI=1S/C24H28N4O3S2/c1-15-10-16(2)13-26(12-15)21-18(22(29)27-8-4-3-7-20(27)25-21)11-19-23(30)28(24(32)33-19)14-17-6-5-9-31-17/h3-4,7-8,11,15-17H,5-6,9-10,12-14H2,1-2H3/b19-11+/t15-,16+,17-/m1/s1
InChIKeyUICGYMWJRHNAJH-WTFVRGDPSA-N
MW484.65 g/mol
LogP3.56
Rot. Bonds4

About (5E)-5-[[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 124837940) has the molecular formula C24H28N4O3S2 and a molecular weight of 484.65 g/mol. Its IUPAC name is (5E)-5-[[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID124837940
Molecular FormulaC24H28N4O3S2
Molecular Weight484.65 g/mol
Exact Mass484.16
IUPAC Name(5E)-5-[[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC[C@@H]1C[C@H](C)CN(c2nc3ccccn3c(=O)c2/C=C2/SC(=S)N(C[C@H]3CCCO3)C2=O)C1
InChIInChI=1S/C24H28N4O3S2/c1-15-10-16(2)13-26(12-15)21-18(22(29)27-8-4-3-7-20(27)25-21)11-19-23(30)28(24(32)33-19)14-17-6-5-9-31-17/h3-4,7-8,11,15-17H,5-6,9-10,12-14H2,1-2H3/b19-11+/t15-,16+,17-/m1/s1
InChIKeyUICGYMWJRHNAJH-WTFVRGDPSA-N
XLogP3.56
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.65
LogP ≤ 53.56
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'}

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Related Compounds

(5Z)-5-[[2-(3-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6008451
(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
5-[(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3146790
(5E)-5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 98172217
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
(5Z)-5-[[2-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 98136993
(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-(2,6-dimethylmorpholin-4-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4526855
(5Z)-5-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-ethoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 92845800
(5Z)-3-[(2-chlorophenyl)methyl]-5-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 92520315
(5E)-3-(2-methoxyethyl)-5-[[2-[(3S)-3-methylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 93016961
(5E)-3-(2-methoxyethyl)-5-[[2-(3-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 117069293

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 124837940) is (5E)-5-[[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is C[C@@H]1C[C@H](C)CN(c2nc3ccccn3c(=O)c2/C=C2/SC(=S)N(C[C@H]3CCCO3)C2=O)C1.
What is the InChIKey of (5E)-5-[[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is UICGYMWJRHNAJH-WTFVRGDPSA-N. The full InChI is InChI=1S/C24H28N4O3S2/c1-15-10-16(2)13-26(12-15)21-18(22(29)27-8-4-3-7-20(27)25-21)11-19-23(30)28(24(32)33-19)14-17-6-5-9-31-17/h3-4,7-8,11,15-17H,5-6,9-10,12-14H2,1-2H3/b19-11+/t15-,16+,17-/m1/s1.
What are the key properties of (5E)-5-[[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 484.65 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 124837940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).