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

C38H40N6O3S2 — CID 6317637

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

6-(4-benzylpiperidin-1-yl)-1-butyl-5-[(Z)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 6317637) has the molecular formula C38H40N6O3S2 and a molecular weight of 692.91 g/mol. Its IUPAC name is 6-(4-benzylpiperidin-1-yl)-1-butyl-5-[(Z)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-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-[(Z)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 6317637
• Molecular Formula: C38H40N6O3S2
• Molecular Weight: 692.91 g/mol
• Exact Mass: 692.26
• IUPAC Name: 6-(4-benzylpiperidin-1-yl)-1-butyl-5-[(Z)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-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(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C38H40N6O3S2/c1-5-6-19-42-34(41-20-17-28(18-21-41)22-27-13-9-7-10-14-27)30(25(2)31(24-39)35(42)45)23-32-36(46)43(38(48)49-32)33-26(3)40(4)44(37(33)47)29-15-11-8-12-16-29/h7-16,23,28H,5-6,17-22H2,1-4H3/b32-23-
• InChIKey: LRZANQKPDTWOGI-SJIPCVTESA-N
• XLogP: 6.49
• TPSA: 96.27 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.91
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-[(Z)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-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-[(Z)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile (CID 6317637) is 6-(4-benzylpiperidin-1-yl)-1-butyl-5-[(Z)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-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-[(Z)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-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-[(Z)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-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(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is LRZANQKPDTWOGI-SJIPCVTESA-N. The full InChI is InChI=1S/C38H40N6O3S2/c1-5-6-19-42-34(41-20-17-28(18-21-41)22-27-13-9-7-10-14-27)30(25(2)31(24-39)35(42)45)23-32-36(46)43(38(48)49-32)33-26(3)40(4)44(37(33)47)29-15-11-8-12-16-29/h7-16,23,28H,5-6,17-22H2,1-4H3/b32-23-.

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

6-(4-benzylpiperidin-1-yl)-1-butyl-5-[(Z)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 692.91 g/mol, XLogP of 6.49, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-benzylpiperidin-1-yl)-1-butyl-5-[(Z)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 6317637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).