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

C34H45N5O2S2 — CID 6317650

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

6-(4-benzylpiperazin-1-yl)-1-butyl-4-methyl-5-[(Z)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile (PubChem CID 6317650) has the molecular formula C34H45N5O2S2 and a molecular weight of 619.90 g/mol. Its IUPAC name is 6-(4-benzylpiperazin-1-yl)-1-butyl-4-methyl-5-[(Z)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-(4-benzylpiperazin-1-yl)-1-butyl-4-methyl-5-[(Z)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile
• PubChem CID: 6317650
• Molecular Formula: C34H45N5O2S2
• Molecular Weight: 619.90 g/mol
• Exact Mass: 619.30
• IUPAC Name: 6-(4-benzylpiperazin-1-yl)-1-butyl-4-methyl-5-[(Z)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile
• SMILES: CCCCCCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(CCCC)c2N2CCN(Cc3ccccc3)CC2)SC1=S
• InChI: InChI=1S/C34H45N5O2S2/c1-4-6-8-9-10-14-18-39-33(41)30(43-34(39)42)23-28-26(3)29(24-35)32(40)38(17-7-5-2)31(28)37-21-19-36(20-22-37)25-27-15-12-11-13-16-27/h11-13,15-16,23H,4-10,14,17-22,25H2,1-3H3/b30-23-
• InChIKey: NHDCNZYBZCWXIW-WMMMYUQOSA-N
• XLogP: 6.71
• TPSA: 72.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.90
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 6-(4-benzylpiperazin-1-yl)-1-butyl-4-methyl-5-[(Z)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile?

The IUPAC name of 6-(4-benzylpiperazin-1-yl)-1-butyl-4-methyl-5-[(Z)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile (CID 6317650) is 6-(4-benzylpiperazin-1-yl)-1-butyl-4-methyl-5-[(Z)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile.

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

The canonical SMILES for 6-(4-benzylpiperazin-1-yl)-1-butyl-4-methyl-5-[(Z)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile is CCCCCCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(CCCC)c2N2CCN(Cc3ccccc3)CC2)SC1=S.

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

The InChIKey is NHDCNZYBZCWXIW-WMMMYUQOSA-N. The full InChI is InChI=1S/C34H45N5O2S2/c1-4-6-8-9-10-14-18-39-33(41)30(43-34(39)42)23-28-26(3)29(24-35)32(40)38(17-7-5-2)31(28)37-21-19-36(20-22-37)25-27-15-12-11-13-16-27/h11-13,15-16,23H,4-10,14,17-22,25H2,1-3H3/b30-23-.

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

6-(4-benzylpiperazin-1-yl)-1-butyl-4-methyl-5-[(Z)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile has a molecular weight of 619.90 g/mol, XLogP of 6.71, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-benzylpiperazin-1-yl)-1-butyl-4-methyl-5-[(Z)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 6317650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).