1-[3-[(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide

C23H27N5O3S2 — CID 3334745

About 1-[3-[(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide

1-[3-[(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide (PubChem CID 3334745) has the molecular formula C23H27N5O3S2 and a molecular weight of 485.64 g/mol. Its IUPAC name is 1-[3-[(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[3-[(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide
• PubChem CID: 3334745
• Molecular Formula: C23H27N5O3S2
• Molecular Weight: 485.64 g/mol
• Exact Mass: 485.16
• IUPAC Name: 1-[3-[(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide
• SMILES: CCCCN1C(=O)C(=Cc2c(N3CCC(C(N)=O)CC3)nc3c(C)cccn3c2=O)SC1=S
• InChI: InChI=1S/C23H27N5O3S2/c1-3-4-9-28-22(31)17(33-23(28)32)13-16-20(26-11-7-15(8-12-26)18(24)29)25-19-14(2)6-5-10-27(19)21(16)30/h5-6,10,13,15H,3-4,7-9,11-12H2,1-2H3,(H2,24,29)
• InChIKey: PFUCCQIHQYLHJP-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 101.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.64
LogP ≤ 5	2.71
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-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide?

The IUPAC name of 1-[3-[(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide (CID 3334745) is 1-[3-[(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[3-[(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide?

The canonical SMILES for 1-[3-[(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide is CCCCN1C(=O)C(=Cc2c(N3CCC(C(N)=O)CC3)nc3c(C)cccn3c2=O)SC1=S.

What is the InChIKey of 1-[3-[(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide?

The InChIKey is PFUCCQIHQYLHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S2/c1-3-4-9-28-22(31)17(33-23(28)32)13-16-20(26-11-7-15(8-12-26)18(24)29)25-19-14(2)6-5-10-27(19)21(16)30/h5-6,10,13,15H,3-4,7-9,11-12H2,1-2H3,(H2,24,29).

What are the key properties of 1-[3-[(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide?

1-[3-[(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide has a molecular weight of 485.64 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 3334745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).