1-[1-ethyl-2-oxo-3-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]quinolin-4-yl]piperidine-4-carboxamide

C26H32N4O3S2 — CID 3738089

About 1-[1-ethyl-2-oxo-3-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]quinolin-4-yl]piperidine-4-carboxamide

1-[1-ethyl-2-oxo-3-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]quinolin-4-yl]piperidine-4-carboxamide (PubChem CID 3738089) has the molecular formula C26H32N4O3S2 and a molecular weight of 512.70 g/mol. Its IUPAC name is 1-[1-ethyl-2-oxo-3-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]quinolin-4-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[1-ethyl-2-oxo-3-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]quinolin-4-yl]piperidine-4-carboxamide
• PubChem CID: 3738089
• Molecular Formula: C26H32N4O3S2
• Molecular Weight: 512.70 g/mol
• Exact Mass: 512.19
• IUPAC Name: 1-[1-ethyl-2-oxo-3-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]quinolin-4-yl]piperidine-4-carboxamide
• SMILES: CCCCCN1C(=O)C(=Cc2c(N3CCC(C(N)=O)CC3)c3ccccc3n(CC)c2=O)SC1=S
• InChI: InChI=1S/C26H32N4O3S2/c1-3-5-8-13-30-25(33)21(35-26(30)34)16-19-22(28-14-11-17(12-15-28)23(27)31)18-9-6-7-10-20(18)29(4-2)24(19)32/h6-7,9-10,16-17H,3-5,8,11-15H2,1-2H3,(H2,27,31)
• InChIKey: MZXQFPKCRMEVQL-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 88.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.70
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[1-ethyl-2-oxo-3-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]quinolin-4-yl]piperidine-4-carboxamide?

The IUPAC name of 1-[1-ethyl-2-oxo-3-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]quinolin-4-yl]piperidine-4-carboxamide (CID 3738089) is 1-[1-ethyl-2-oxo-3-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]quinolin-4-yl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[1-ethyl-2-oxo-3-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]quinolin-4-yl]piperidine-4-carboxamide?

The canonical SMILES for 1-[1-ethyl-2-oxo-3-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]quinolin-4-yl]piperidine-4-carboxamide is CCCCCN1C(=O)C(=Cc2c(N3CCC(C(N)=O)CC3)c3ccccc3n(CC)c2=O)SC1=S.

What is the InChIKey of 1-[1-ethyl-2-oxo-3-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]quinolin-4-yl]piperidine-4-carboxamide?

The InChIKey is MZXQFPKCRMEVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3S2/c1-3-5-8-13-30-25(33)21(35-26(30)34)16-19-22(28-14-11-17(12-15-28)23(27)31)18-9-6-7-10-20(18)29(4-2)24(19)32/h6-7,9-10,16-17H,3-5,8,11-15H2,1-2H3,(H2,27,31).

What are the key properties of 1-[1-ethyl-2-oxo-3-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]quinolin-4-yl]piperidine-4-carboxamide?

1-[1-ethyl-2-oxo-3-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]quinolin-4-yl]piperidine-4-carboxamide has a molecular weight of 512.70 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-ethyl-2-oxo-3-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]quinolin-4-yl]piperidine-4-carboxamide is sourced from PubChem (CID 3738089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).