1-butyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile

C30H34FN5O3S2 — CID 5267049

About 1-butyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile

1-butyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile (PubChem CID 5267049) has the molecular formula C30H34FN5O3S2 and a molecular weight of 595.77 g/mol. Its IUPAC name is 1-butyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-butyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile
• PubChem CID: 5267049
• Molecular Formula: C30H34FN5O3S2
• Molecular Weight: 595.77 g/mol
• Exact Mass: 595.21
• IUPAC Name: 1-butyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile
• SMILES: CCCCn1c(N2CCN(c3ccc(F)cc3)CC2)c(C=C2SC(=S)N(CC3CCCO3)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C30H34FN5O3S2/c1-3-4-11-35-27(34-14-12-33(13-15-34)22-9-7-21(31)8-10-22)24(20(2)25(18-32)28(35)37)17-26-29(38)36(30(40)41-26)19-23-6-5-16-39-23/h7-10,17,23H,3-6,11-16,19H2,1-2H3
• InChIKey: OTKOFBOUPLZRFI-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 81.81 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.77
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile?

The IUPAC name of 1-butyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile (CID 5267049) is 1-butyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile.

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

The canonical SMILES for 1-butyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile is CCCCn1c(N2CCN(c3ccc(F)cc3)CC2)c(C=C2SC(=S)N(CC3CCCO3)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is OTKOFBOUPLZRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN5O3S2/c1-3-4-11-35-27(34-14-12-33(13-15-34)22-9-7-21(31)8-10-22)24(20(2)25(18-32)28(35)37)17-26-29(38)36(30(40)41-26)19-23-6-5-16-39-23/h7-10,17,23H,3-6,11-16,19H2,1-2H3.

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

1-butyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile has a molecular weight of 595.77 g/mol, XLogP of 4.67, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 5267049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).