(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

C23H28N4O2S2 — CID 92845580

About (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

(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 (PubChem CID 92845580) has the molecular formula C23H28N4O2S2 and a molecular weight of 456.64 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 92845580
• Molecular Formula: C23H28N4O2S2
• Molecular Weight: 456.64 g/mol
• Exact Mass: 456.17
• IUPAC Name: (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
• SMILES: CCCN1C(=O)/C(=C/c2c(N3C[C@@H](C)C[C@H](C)C3)nc3c(C)cccn3c2=O)SC1=S
• InChI: InChI=1S/C23H28N4O2S2/c1-5-8-27-22(29)18(31-23(27)30)11-17-20(25-12-14(2)10-15(3)13-25)24-19-16(4)7-6-9-26(19)21(17)28/h6-7,9,11,14-15H,5,8,10,12-13H2,1-4H3/b18-11-/t14-,15-/m0/s1
• InChIKey: AUSRMEGOSQLIGK-YDAJUHKJSA-N
• XLogP: 4.10
• TPSA: 57.92 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.64
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCCN1C(=O)/C(=C/c2c(N3C[C@@H](C)C[C@H](C)C3)nc3c(C)cccn3c2=O)SC1=S.

What is the InChIKey of (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?

The InChIKey is AUSRMEGOSQLIGK-YDAJUHKJSA-N. The full InChI is InChI=1S/C23H28N4O2S2/c1-5-8-27-22(29)18(31-23(27)30)11-17-20(25-12-14(2)10-15(3)13-25)24-19-16(4)7-6-9-26(19)21(17)28/h6-7,9,11,14-15H,5,8,10,12-13H2,1-4H3/b18-11-/t14-,15-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 456.64 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 92845580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).