1-butyl-4-methyl-5-[[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile

C29H35N5O2S2 — CID 5266942

About 1-butyl-4-methyl-5-[[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile

1-butyl-4-methyl-5-[[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile (PubChem CID 5266942) has the molecular formula C29H35N5O2S2 and a molecular weight of 549.77 g/mol. Its IUPAC name is 1-butyl-4-methyl-5-[[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-butyl-4-methyl-5-[[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile
• PubChem CID: 5266942
• Molecular Formula: C29H35N5O2S2
• Molecular Weight: 549.77 g/mol
• Exact Mass: 549.22
• IUPAC Name: 1-butyl-4-methyl-5-[[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile
• SMILES: CCCCn1c(N2CCN(c3ccccc3)CC2)c(C=C2SC(=S)N(CC(C)C)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C29H35N5O2S2/c1-5-6-12-33-26(32-15-13-31(14-16-32)22-10-8-7-9-11-22)23(21(4)24(18-30)27(33)35)17-25-28(36)34(19-20(2)3)29(37)38-25/h7-11,17,20H,5-6,12-16,19H2,1-4H3
• InChIKey: PFNYTCHQGKHKOP-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 72.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.77
LogP ≤ 5	5.01
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-methyl-5-[[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile?

The IUPAC name of 1-butyl-4-methyl-5-[[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile (CID 5266942) is 1-butyl-4-methyl-5-[[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile.

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

The canonical SMILES for 1-butyl-4-methyl-5-[[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile is CCCCn1c(N2CCN(c3ccccc3)CC2)c(C=C2SC(=S)N(CC(C)C)C2=O)c(C)c(C#N)c1=O.

What is the InChIKey of 1-butyl-4-methyl-5-[[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile?

The InChIKey is PFNYTCHQGKHKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O2S2/c1-5-6-12-33-26(32-15-13-31(14-16-32)22-10-8-7-9-11-22)23(21(4)24(18-30)27(33)35)17-25-28(36)34(19-20(2)3)29(37)38-25/h7-11,17,20H,5-6,12-16,19H2,1-4H3.

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

1-butyl-4-methyl-5-[[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile has a molecular weight of 549.77 g/mol, XLogP of 5.01, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-4-methyl-5-[[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxo-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 5266942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).