6-(4-benzylpiperidin-1-yl)-5-[(Z)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile

C30H34N4O2S2 — CID 6315242

About 6-(4-benzylpiperidin-1-yl)-5-[(Z)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile

6-(4-benzylpiperidin-1-yl)-5-[(Z)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile (PubChem CID 6315242) has the molecular formula C30H34N4O2S2 and a molecular weight of 546.76 g/mol. Its IUPAC name is 6-(4-benzylpiperidin-1-yl)-5-[(Z)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-(4-benzylpiperidin-1-yl)-5-[(Z)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 6315242
• Molecular Formula: C30H34N4O2S2
• Molecular Weight: 546.76 g/mol
• Exact Mass: 546.21
• IUPAC Name: 6-(4-benzylpiperidin-1-yl)-5-[(Z)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile
• SMILES: Cc1c(/C=C2\SC(=S)N(C3CCCCC3)C2=O)c(N2CCC(Cc3ccccc3)CC2)n(C)c(=O)c1C#N
• InChI: InChI=1S/C30H34N4O2S2/c1-20-24(18-26-29(36)34(30(37)38-26)23-11-7-4-8-12-23)27(32(2)28(35)25(20)19-31)33-15-13-22(14-16-33)17-21-9-5-3-6-10-21/h3,5-6,9-10,18,22-23H,4,7-8,11-17H2,1-2H3/b26-18-
• InChIKey: BKCBHGWDFLLVNW-ITYLOYPMSA-N
• XLogP: 5.56
• TPSA: 69.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.76
LogP ≤ 5	5.56
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': '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)-5-[(Z)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 6-(4-benzylpiperidin-1-yl)-5-[(Z)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile (CID 6315242) is 6-(4-benzylpiperidin-1-yl)-5-[(Z)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile.

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

The canonical SMILES for 6-(4-benzylpiperidin-1-yl)-5-[(Z)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile is Cc1c(/C=C2\SC(=S)N(C3CCCCC3)C2=O)c(N2CCC(Cc3ccccc3)CC2)n(C)c(=O)c1C#N.

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

The InChIKey is BKCBHGWDFLLVNW-ITYLOYPMSA-N. The full InChI is InChI=1S/C30H34N4O2S2/c1-20-24(18-26-29(36)34(30(37)38-26)23-11-7-4-8-12-23)27(32(2)28(35)25(20)19-31)33-15-13-22(14-16-33)17-21-9-5-3-6-10-21/h3,5-6,9-10,18,22-23H,4,7-8,11-17H2,1-2H3/b26-18-.

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

6-(4-benzylpiperidin-1-yl)-5-[(Z)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile has a molecular weight of 546.76 g/mol, XLogP of 5.56, 5 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)-5-[(Z)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 6315242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).