1-[3-[[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide

C23H25N5O5S3 — CID 3351456

About 1-[3-[[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide

1-[3-[[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide (PubChem CID 3351456) has the molecular formula C23H25N5O5S3 and a molecular weight of 547.68 g/mol. Its IUPAC name is 1-[3-[[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[3-[[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide
• PubChem CID: 3351456
• Molecular Formula: C23H25N5O5S3
• Molecular Weight: 547.68 g/mol
• Exact Mass: 547.10
• IUPAC Name: 1-[3-[[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide
• SMILES: Cc1ccc2nc(N3CCC(C(N)=O)CC3)c(C=C3SC(=S)N(C4CCS(=O)(=O)C4)C3=O)c(=O)n2c1
• InChI: InChI=1S/C23H25N5O5S3/c1-13-2-3-18-25-20(26-7-4-14(5-8-26)19(24)29)16(21(30)27(18)11-13)10-17-22(31)28(23(34)35-17)15-6-9-36(32,33)12-15/h2-3,10-11,14-15H,4-9,12H2,1H3,(H2,24,29)
• InChIKey: XNQSKUKXRZOABM-UHFFFAOYSA-N
• XLogP: 1.09
• TPSA: 135.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.68
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 1-[3-[[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide?

The IUPAC name of 1-[3-[[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide (CID 3351456) is 1-[3-[[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[3-[[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide?

The canonical SMILES for 1-[3-[[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide is Cc1ccc2nc(N3CCC(C(N)=O)CC3)c(C=C3SC(=S)N(C4CCS(=O)(=O)C4)C3=O)c(=O)n2c1.

What is the InChIKey of 1-[3-[[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide?

The InChIKey is XNQSKUKXRZOABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O5S3/c1-13-2-3-18-25-20(26-7-4-14(5-8-26)19(24)29)16(21(30)27(18)11-13)10-17-22(31)28(23(34)35-17)15-6-9-36(32,33)12-15/h2-3,10-11,14-15H,4-9,12H2,1H3,(H2,24,29).

What are the key properties of 1-[3-[[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide?

1-[3-[[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide has a molecular weight of 547.68 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[3-(1,1-dioxothiolan-3-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 3351456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).