6-(4-benzylpiperidin-1-yl)-1-butyl-5-[(E)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxopyridine-3-carbonitrile

C32H38N4O2S2 — CID 23430428

About 6-(4-benzylpiperidin-1-yl)-1-butyl-5-[(E)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxopyridine-3-carbonitrile

6-(4-benzylpiperidin-1-yl)-1-butyl-5-[(E)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 23430428) has the molecular formula C32H38N4O2S2 and a molecular weight of 574.82 g/mol. Its IUPAC name is 6-(4-benzylpiperidin-1-yl)-1-butyl-5-[(E)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-(4-benzylpiperidin-1-yl)-1-butyl-5-[(E)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 23430428
• Molecular Formula: C32H38N4O2S2
• Molecular Weight: 574.82 g/mol
• Exact Mass: 574.24
• IUPAC Name: 6-(4-benzylpiperidin-1-yl)-1-butyl-5-[(E)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxopyridine-3-carbonitrile
• SMILES: CCCCn1c(N2CCC(Cc3ccccc3)CC2)c(/C=C2/SC(=S)N(C3CCCC3)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C32H38N4O2S2/c1-3-4-16-35-29(34-17-14-24(15-18-34)19-23-10-6-5-7-11-23)26(22(2)27(21-33)30(35)37)20-28-31(38)36(32(39)40-28)25-12-8-9-13-25/h5-7,10-11,20,24-25H,3-4,8-9,12-19H2,1-2H3/b28-20+
• InChIKey: NPIYZWONCISHSF-VFCFBJKWSA-N
• XLogP: 6.43
• TPSA: 69.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.82
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 6-(4-benzylpiperidin-1-yl)-1-butyl-5-[(E)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 6-(4-benzylpiperidin-1-yl)-1-butyl-5-[(E)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxopyridine-3-carbonitrile (CID 23430428) is 6-(4-benzylpiperidin-1-yl)-1-butyl-5-[(E)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxopyridine-3-carbonitrile.

What is the SMILES notation for 6-(4-benzylpiperidin-1-yl)-1-butyl-5-[(E)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxopyridine-3-carbonitrile?

The canonical SMILES for 6-(4-benzylpiperidin-1-yl)-1-butyl-5-[(E)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxopyridine-3-carbonitrile is CCCCn1c(N2CCC(Cc3ccccc3)CC2)c(/C=C2/SC(=S)N(C3CCCC3)C2=O)c(C)c(C#N)c1=O.

What is the InChIKey of 6-(4-benzylpiperidin-1-yl)-1-butyl-5-[(E)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxopyridine-3-carbonitrile?

The InChIKey is NPIYZWONCISHSF-VFCFBJKWSA-N. The full InChI is InChI=1S/C32H38N4O2S2/c1-3-4-16-35-29(34-17-14-24(15-18-34)19-23-10-6-5-7-11-23)26(22(2)27(21-33)30(35)37)20-28-31(38)36(32(39)40-28)25-12-8-9-13-25/h5-7,10-11,20,24-25H,3-4,8-9,12-19H2,1-2H3/b28-20+.

What are the key properties of 6-(4-benzylpiperidin-1-yl)-1-butyl-5-[(E)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxopyridine-3-carbonitrile?

6-(4-benzylpiperidin-1-yl)-1-butyl-5-[(E)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 574.82 g/mol, XLogP of 6.43, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-benzylpiperidin-1-yl)-1-butyl-5-[(E)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 23430428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).