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

C27H30N4O2S2 — CID 3522325

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

6-(4-benzylpiperidin-1-yl)-1,4-dimethyl-2-oxo-5-[(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile (PubChem CID 3522325) has the molecular formula C27H30N4O2S2 and a molecular weight of 506.70 g/mol. Its IUPAC name is 6-(4-benzylpiperidin-1-yl)-1,4-dimethyl-2-oxo-5-[(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-(4-benzylpiperidin-1-yl)-1,4-dimethyl-2-oxo-5-[(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile
• PubChem CID: 3522325
• Molecular Formula: C27H30N4O2S2
• Molecular Weight: 506.70 g/mol
• Exact Mass: 506.18
• IUPAC Name: 6-(4-benzylpiperidin-1-yl)-1,4-dimethyl-2-oxo-5-[(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile
• SMILES: CCCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(C)c2N2CCC(Cc3ccccc3)CC2)SC1=S
• InChI: InChI=1S/C27H30N4O2S2/c1-4-12-31-26(33)23(35-27(31)34)16-21-18(2)22(17-28)25(32)29(3)24(21)30-13-10-20(11-14-30)15-19-8-6-5-7-9-19/h5-9,16,20H,4,10-15H2,1-3H3
• InChIKey: NFWWOARJCDTGAN-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 69.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.70
LogP ≤ 5	4.64
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)-1,4-dimethyl-2-oxo-5-[(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile?

The IUPAC name of 6-(4-benzylpiperidin-1-yl)-1,4-dimethyl-2-oxo-5-[(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile (CID 3522325) is 6-(4-benzylpiperidin-1-yl)-1,4-dimethyl-2-oxo-5-[(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile.

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

The canonical SMILES for 6-(4-benzylpiperidin-1-yl)-1,4-dimethyl-2-oxo-5-[(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile is CCCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(C)c2N2CCC(Cc3ccccc3)CC2)SC1=S.

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

The InChIKey is NFWWOARJCDTGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2S2/c1-4-12-31-26(33)23(35-27(31)34)16-21-18(2)22(17-28)25(32)29(3)24(21)30-13-10-20(11-14-30)15-19-8-6-5-7-9-19/h5-9,16,20H,4,10-15H2,1-3H3.

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

6-(4-benzylpiperidin-1-yl)-1,4-dimethyl-2-oxo-5-[(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile has a molecular weight of 506.70 g/mol, XLogP of 4.64, 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)-1,4-dimethyl-2-oxo-5-[(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 3522325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).