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

C30H34N4O2S2 — CID 3359899

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

6-(4-benzylpiperidin-1-yl)-5-[(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 3359899) has the molecular formula C30H34N4O2S2 and a molecular weight of 546.76 g/mol. Its IUPAC name is 6-(4-benzylpiperidin-1-yl)-5-[(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-(4-benzylpiperidin-1-yl)-5-[(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 3359899
• Molecular Formula: C30H34N4O2S2
• Molecular Weight: 546.76 g/mol
• Exact Mass: 546.21
• IUPAC Name: 6-(4-benzylpiperidin-1-yl)-5-[(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile
• SMILES: CCn1c(N2CCC(Cc3ccccc3)CC2)c(C=C2SC(=S)N(C3CCCC3)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C30H34N4O2S2/c1-3-33-27(32-15-13-22(14-16-32)17-21-9-5-4-6-10-21)24(20(2)25(19-31)28(33)35)18-26-29(36)34(30(37)38-26)23-11-7-8-12-23/h4-6,9-10,18,22-23H,3,7-8,11-17H2,1-2H3
• InChIKey: XZIRRAFILAQZKU-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 69.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.76
LogP ≤ 5	5.65
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-[(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 6-(4-benzylpiperidin-1-yl)-5-[(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile (CID 3359899) is 6-(4-benzylpiperidin-1-yl)-5-[(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile.

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

The canonical SMILES for 6-(4-benzylpiperidin-1-yl)-5-[(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile is CCn1c(N2CCC(Cc3ccccc3)CC2)c(C=C2SC(=S)N(C3CCCC3)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is XZIRRAFILAQZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O2S2/c1-3-33-27(32-15-13-22(14-16-32)17-21-9-5-4-6-10-21)24(20(2)25(19-31)28(33)35)18-26-29(36)34(30(37)38-26)23-11-7-8-12-23/h4-6,9-10,18,22-23H,3,7-8,11-17H2,1-2H3.

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

6-(4-benzylpiperidin-1-yl)-5-[(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 546.76 g/mol, XLogP of 5.65, 6 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-[(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 3359899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).