(5E)-5-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one

C23H28N4O2S2 — CID 51443669

IUPAC(5E)-5-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc2nc(N3C[C@H](C)C[C@@H](C)C3)c(/C=C3/SC(=S)N(C(C)C)C3=O)c(=O)n2c1
InChIInChI=1S/C23H28N4O2S2/c1-13(2)27-22(29)18(31-23(27)30)9-17-20(25-10-15(4)8-16(5)11-25)24-19-7-6-14(3)12-26(19)21(17)28/h6-7,9,12-13,15-16H,8,10-11H2,1-5H3/b18-9+/t15-,16-/m1/s1
InChIKeyCFPPEDDIYLIBKE-FENQTLIPSA-N
MW456.64 g/mol
LogP4.09
Rot. Bonds3

About (5E)-5-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 51443669) has the molecular formula C23H28N4O2S2 and a molecular weight of 456.64 g/mol. Its IUPAC name is (5E)-5-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID51443669
Molecular FormulaC23H28N4O2S2
Molecular Weight456.64 g/mol
Exact Mass456.17
IUPAC Name(5E)-5-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc2nc(N3C[C@H](C)C[C@@H](C)C3)c(/C=C3/SC(=S)N(C(C)C)C3=O)c(=O)n2c1
InChIInChI=1S/C23H28N4O2S2/c1-13(2)27-22(29)18(31-23(27)30)9-17-20(25-10-15(4)8-16(5)11-25)24-19-7-6-14(3)12-26(19)21(17)28/h6-7,9,12-13,15-16H,8,10-11H2,1-5H3/b18-9+/t15-,16-/m1/s1
InChIKeyCFPPEDDIYLIBKE-FENQTLIPSA-N
XLogP4.09
TPSA57.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.64
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(5E)-5-[[7-methyl-2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1418742
5-[[2-(3,5-dimethylpiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3768808
5-[(7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3844658
(5E)-5-[[2-(3,5-dimethylpiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 163358670
(5E)-5-[[2-(3,5-dimethylpiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 75530576
1-[7-methyl-4-oxo-3-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide
CID 18805348
5-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3730445
3-benzyl-5-[[2-(3,5-dimethylpiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3760623
3-[(2-chlorophenyl)methyl]-5-[[2-(3,5-dimethylpiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5258688
(5Z)-5-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 51459751
5-[(7-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3340172
(5E)-5-[[2-[(3R)-3-methylpiperidin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 92912339

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 51443669) is (5E)-5-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc2nc(N3C[C@H](C)C[C@@H](C)C3)c(/C=C3/SC(=S)N(C(C)C)C3=O)c(=O)n2c1.
What is the InChIKey of (5E)-5-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is CFPPEDDIYLIBKE-FENQTLIPSA-N. The full InChI is InChI=1S/C23H28N4O2S2/c1-13(2)27-22(29)18(31-23(27)30)9-17-20(25-10-15(4)8-16(5)11-25)24-19-7-6-14(3)12-26(19)21(17)28/h6-7,9,12-13,15-16H,8,10-11H2,1-5H3/b18-9+/t15-,16-/m1/s1.
What are the key properties of (5E)-5-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 456.64 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 51443669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).