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

C21H23N5O3S2 — CID 3809832

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

1-[4-oxo-3-[(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide (PubChem CID 3809832) has the molecular formula C21H23N5O3S2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 1-[4-oxo-3-[(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-oxo-3-[(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide
• PubChem CID: 3809832
• Molecular Formula: C21H23N5O3S2
• Molecular Weight: 457.58 g/mol
• Exact Mass: 457.12
• IUPAC Name: 1-[4-oxo-3-[(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide
• SMILES: CC(C)N1C(=O)C(=Cc2c(N3CCC(C(N)=O)CC3)nc3ccccn3c2=O)SC1=S
• InChI: InChI=1S/C21H23N5O3S2/c1-12(2)26-20(29)15(31-21(26)30)11-14-18(24-9-6-13(7-10-24)17(22)27)23-16-5-3-4-8-25(16)19(14)28/h3-5,8,11-13H,6-7,9-10H2,1-2H3,(H2,22,27)
• InChIKey: HUNDQRUXOFRUFI-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 101.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.58
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 1-[4-oxo-3-[(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 3809832) is 1-[4-oxo-3-[(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide.

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

The canonical SMILES for 1-[4-oxo-3-[(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide is CC(C)N1C(=O)C(=Cc2c(N3CCC(C(N)=O)CC3)nc3ccccn3c2=O)SC1=S.

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

The InChIKey is HUNDQRUXOFRUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S2/c1-12(2)26-20(29)15(31-21(26)30)11-14-18(24-9-6-13(7-10-24)17(22)27)23-16-5-3-4-8-25(16)19(14)28/h3-5,8,11-13H,6-7,9-10H2,1-2H3,(H2,22,27).

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

1-[4-oxo-3-[(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide has a molecular weight of 457.58 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-oxo-3-[(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 3809832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).