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

C30H34N4O2S2 — CID 5266601

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

6-(4-benzylpiperidin-1-yl)-1-butyl-4-methyl-2-oxo-5-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile (PubChem CID 5266601) has the molecular formula C30H34N4O2S2 and a molecular weight of 546.76 g/mol. Its IUPAC name is 6-(4-benzylpiperidin-1-yl)-1-butyl-4-methyl-2-oxo-5-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-(4-benzylpiperidin-1-yl)-1-butyl-4-methyl-2-oxo-5-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile
• PubChem CID: 5266601
• Molecular Formula: C30H34N4O2S2
• Molecular Weight: 546.76 g/mol
• Exact Mass: 546.21
• IUPAC Name: 6-(4-benzylpiperidin-1-yl)-1-butyl-4-methyl-2-oxo-5-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile
• SMILES: C=CCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(CCCC)c2N2CCC(Cc3ccccc3)CC2)SC1=S
• InChI: InChI=1S/C30H34N4O2S2/c1-4-6-15-33-27(32-16-12-23(13-17-32)18-22-10-8-7-9-11-22)24(21(3)25(20-31)28(33)35)19-26-29(36)34(14-5-2)30(37)38-26/h5,7-11,19,23H,2,4,6,12-18H2,1,3H3
• InChIKey: PDPPCVLQGOFYNR-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 69.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.76
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 6-(4-benzylpiperidin-1-yl)-1-butyl-4-methyl-2-oxo-5-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile (CID 5266601) is 6-(4-benzylpiperidin-1-yl)-1-butyl-4-methyl-2-oxo-5-[(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-benzylpiperidin-1-yl)-1-butyl-4-methyl-2-oxo-5-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile?

The canonical SMILES for 6-(4-benzylpiperidin-1-yl)-1-butyl-4-methyl-2-oxo-5-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile is C=CCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(CCCC)c2N2CCC(Cc3ccccc3)CC2)SC1=S.

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

The InChIKey is PDPPCVLQGOFYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O2S2/c1-4-6-15-33-27(32-16-12-23(13-17-32)18-22-10-8-7-9-11-22)24(21(3)25(20-31)28(33)35)19-26-29(36)34(14-5-2)30(37)38-26/h5,7-11,19,23H,2,4,6,12-18H2,1,3H3.

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

6-(4-benzylpiperidin-1-yl)-1-butyl-4-methyl-2-oxo-5-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile has a molecular weight of 546.76 g/mol, XLogP of 5.67, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-benzylpiperidin-1-yl)-1-butyl-4-methyl-2-oxo-5-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 5266601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).