(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

C24H30N4O2S2 — CID 163358670

IUPAC(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
SMILESCc1ccc2nc(N3CC(C)CC(C)C3)c(/C=C3/SC(=S)N(CC(C)C)C3=O)c(=O)n2c1
InChIInChI=1S/C24H30N4O2S2/c1-14(2)10-28-23(30)19(32-24(28)31)9-18-21(26-11-16(4)8-17(5)12-26)25-20-7-6-15(3)13-27(20)22(18)29/h6-7,9,13-14,16-17H,8,10-12H2,1-5H3/b19-9+
InChIKeySRSFAKRJXVODQU-DJKKODMXSA-N
MW470.66 g/mol
LogP4.34
Rot. Bonds4

About (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

(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 (PubChem CID 163358670) has the molecular formula C24H30N4O2S2 and a molecular weight of 470.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163358670
Molecular FormulaC24H30N4O2S2
Molecular Weight470.66 g/mol
Exact Mass470.18
IUPAC Name(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
SMILESCc1ccc2nc(N3CC(C)CC(C)C3)c(/C=C3/SC(=S)N(CC(C)C)C3=O)c(=O)n2c1
InChIInChI=1S/C24H30N4O2S2/c1-14(2)10-28-23(30)19(32-24(28)31)9-18-21(26-11-16(4)8-17(5)12-26)25-20-7-6-15(3)13-27(20)22(18)29/h6-7,9,13-14,16-17H,8,10-12H2,1-5H3/b19-9+
InChIKeySRSFAKRJXVODQU-DJKKODMXSA-N
XLogP4.34
TPSA57.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.66
LogP ≤ 54.34
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-[[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
(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
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-[[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-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3823435
(5E)-5-[[2-(2,6-dimethylmorpholin-4-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18805377
acetic acid;(5Z)-5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 45128347
acetic acid;tris((5Z)-5-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one)
CID 163330546
(5E)-5-[[2-(2,6-dimethylmorpholin-4-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18805335
(5E)-3-benzyl-5-[[2-(2,6-dimethylmorpholin-4-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18805393

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc2nc(N3CC(C)CC(C)C3)c(/C=C3/SC(=S)N(CC(C)C)C3=O)c(=O)n2c1.
What is the InChIKey of (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?
The InChIKey is SRSFAKRJXVODQU-DJKKODMXSA-N. The full InChI is InChI=1S/C24H30N4O2S2/c1-14(2)10-28-23(30)19(32-24(28)31)9-18-21(26-11-16(4)8-17(5)12-26)25-20-7-6-15(3)13-27(20)22(18)29/h6-7,9,13-14,16-17H,8,10-12H2,1-5H3/b19-9+.
What are the key properties of (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?
(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 has a molecular weight of 470.66 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163358670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).