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

C29H33N5O2S2 — CID 6317654

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

6-(4-benzylpiperazin-1-yl)-1-butyl-4-methyl-2-oxo-5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile (PubChem CID 6317654) has the molecular formula C29H33N5O2S2 and a molecular weight of 547.75 g/mol. Its IUPAC name is 6-(4-benzylpiperazin-1-yl)-1-butyl-4-methyl-2-oxo-5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-(4-benzylpiperazin-1-yl)-1-butyl-4-methyl-2-oxo-5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile
• PubChem CID: 6317654
• Molecular Formula: C29H33N5O2S2
• Molecular Weight: 547.75 g/mol
• Exact Mass: 547.21
• IUPAC Name: 6-(4-benzylpiperazin-1-yl)-1-butyl-4-methyl-2-oxo-5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile
• SMILES: C=CCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(CCCC)c2N2CCN(Cc3ccccc3)CC2)SC1=S
• InChI: InChI=1S/C29H33N5O2S2/c1-4-6-13-33-26(32-16-14-31(15-17-32)20-22-10-8-7-9-11-22)23(21(3)24(19-30)27(33)35)18-25-28(36)34(12-5-2)29(37)38-25/h5,7-11,18H,2,4,6,12-17,20H2,1,3H3/b25-18-
• InChIKey: UZNJLACPGSALHA-BWAHOGKJSA-N
• XLogP: 4.54
• TPSA: 72.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.75
LogP ≤ 5	4.54
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': 'isolated_alkene', '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-2-oxo-5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile?

The IUPAC name of 6-(4-benzylpiperazin-1-yl)-1-butyl-4-methyl-2-oxo-5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile (CID 6317654) is 6-(4-benzylpiperazin-1-yl)-1-butyl-4-methyl-2-oxo-5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile.

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

The canonical SMILES for 6-(4-benzylpiperazin-1-yl)-1-butyl-4-methyl-2-oxo-5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile is C=CCN1C(=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-2-oxo-5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile?

The InChIKey is UZNJLACPGSALHA-BWAHOGKJSA-N. The full InChI is InChI=1S/C29H33N5O2S2/c1-4-6-13-33-26(32-16-14-31(15-17-32)20-22-10-8-7-9-11-22)23(21(3)24(19-30)27(33)35)18-25-28(36)34(12-5-2)29(37)38-25/h5,7-11,18H,2,4,6,12-17,20H2,1,3H3/b25-18-.

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

6-(4-benzylpiperazin-1-yl)-1-butyl-4-methyl-2-oxo-5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile has a molecular weight of 547.75 g/mol, XLogP of 4.54, 9 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-2-oxo-5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 6317654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).