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

C25H29N5O3S2 — CID 3341037

About 1-[3-[(3-cyclohexyl-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-cyclohexyl-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 3341037) has the molecular formula C25H29N5O3S2 and a molecular weight of 511.67 g/mol. Its IUPAC name is 1-[3-[(3-cyclohexyl-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-cyclohexyl-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: 3341037
• Molecular Formula: C25H29N5O3S2
• Molecular Weight: 511.67 g/mol
• Exact Mass: 511.17
• IUPAC Name: 1-[3-[(3-cyclohexyl-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(C4CCCCC4)C3=O)c(=O)n2c1
• InChI: InChI=1S/C25H29N5O3S2/c1-15-7-8-20-27-22(28-11-9-16(10-12-28)21(26)31)18(23(32)29(20)14-15)13-19-24(33)30(25(34)35-19)17-5-3-2-4-6-17/h7-8,13-14,16-17H,2-6,9-12H2,1H3,(H2,26,31)
• InChIKey: VEXNLRYRWAZJNA-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 101.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.67
LogP ≤ 5	3.24
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-[3-[(3-cyclohexyl-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-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide (CID 3341037) is 1-[3-[(3-cyclohexyl-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-cyclohexyl-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-cyclohexyl-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(C4CCCCC4)C3=O)c(=O)n2c1.

What is the InChIKey of 1-[3-[(3-cyclohexyl-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 VEXNLRYRWAZJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3S2/c1-15-7-8-20-27-22(28-11-9-16(10-12-28)21(26)31)18(23(32)29(20)14-15)13-19-24(33)30(25(34)35-19)17-5-3-2-4-6-17/h7-8,13-14,16-17H,2-6,9-12H2,1H3,(H2,26,31).

What are the key properties of 1-[3-[(3-cyclohexyl-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-cyclohexyl-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 511.67 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(3-cyclohexyl-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 3341037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).