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

C28H32N4O2S2 — CID 41027889

About 6-(4-benzylpiperidin-1-yl)-5-[(Z)-[3-[(2R)-butan-2-yl]-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-[(2R)-butan-2-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile (PubChem CID 41027889) has the molecular formula C28H32N4O2S2 and a molecular weight of 520.72 g/mol. Its IUPAC name is 6-(4-benzylpiperidin-1-yl)-5-[(Z)-[3-[(2R)-butan-2-yl]-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-[(2R)-butan-2-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 41027889
• Molecular Formula: C28H32N4O2S2
• Molecular Weight: 520.72 g/mol
• Exact Mass: 520.20
• IUPAC Name: 6-(4-benzylpiperidin-1-yl)-5-[(Z)-[3-[(2R)-butan-2-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile
• SMILES: CC[C@@H](C)N1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCC(Cc3ccccc3)CC2)SC1=S
• InChI: InChI=1S/C28H32N4O2S2/c1-5-18(2)32-27(34)24(36-28(32)35)16-22-19(3)23(17-29)26(33)30(4)25(22)31-13-11-21(12-14-31)15-20-9-7-6-8-10-20/h6-10,16,18,21H,5,11-15H2,1-4H3/b24-16-/t18-/m1/s1
• InChIKey: PZPOPIAZCSLMSR-GJQHCVRFSA-N
• XLogP: 5.02
• TPSA: 69.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.72
LogP ≤ 5	5.02
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-[(2R)-butan-2-yl]-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-[(2R)-butan-2-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile (CID 41027889) is 6-(4-benzylpiperidin-1-yl)-5-[(Z)-[3-[(2R)-butan-2-yl]-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-[(2R)-butan-2-yl]-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-[(2R)-butan-2-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile is CC[C@@H](C)N1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCC(Cc3ccccc3)CC2)SC1=S.

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

The InChIKey is PZPOPIAZCSLMSR-GJQHCVRFSA-N. The full InChI is InChI=1S/C28H32N4O2S2/c1-5-18(2)32-27(34)24(36-28(32)35)16-22-19(3)23(17-29)26(33)30(4)25(22)31-13-11-21(12-14-31)15-20-9-7-6-8-10-20/h6-10,16,18,21H,5,11-15H2,1-4H3/b24-16-/t18-/m1/s1.

What are the key properties of 6-(4-benzylpiperidin-1-yl)-5-[(Z)-[3-[(2R)-butan-2-yl]-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-[(2R)-butan-2-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile has a molecular weight of 520.72 g/mol, XLogP of 5.02, 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-[(Z)-[3-[(2R)-butan-2-yl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 41027889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).