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

C35H46N4O2S2 — CID 23430407

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

6-(4-benzylpiperidin-1-yl)-1-butyl-4-methyl-5-[(E)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile (PubChem CID 23430407) has the molecular formula C35H46N4O2S2 and a molecular weight of 618.91 g/mol. Its IUPAC name is 6-(4-benzylpiperidin-1-yl)-1-butyl-4-methyl-5-[(E)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-(4-benzylpiperidin-1-yl)-1-butyl-4-methyl-5-[(E)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile
• PubChem CID: 23430407
• Molecular Formula: C35H46N4O2S2
• Molecular Weight: 618.91 g/mol
• Exact Mass: 618.31
• IUPAC Name: 6-(4-benzylpiperidin-1-yl)-1-butyl-4-methyl-5-[(E)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile
• SMILES: CCCCCCCCN1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(CCCC)c2N2CCC(Cc3ccccc3)CC2)SC1=S
• InChI: InChI=1S/C35H46N4O2S2/c1-4-6-8-9-10-14-20-39-34(41)31(43-35(39)42)24-29-26(3)30(25-36)33(40)38(19-7-5-2)32(29)37-21-17-28(18-22-37)23-27-15-12-11-13-16-27/h11-13,15-16,24,28H,4-10,14,17-23H2,1-3H3/b31-24+
• InChIKey: SADXESGZERTKJS-QFMPWRQOSA-N
• XLogP: 7.85
• TPSA: 69.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.91
LogP ≤ 5	7.85
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': 'Aliphatic_long_chain', '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-5-[(E)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile?

The IUPAC name of 6-(4-benzylpiperidin-1-yl)-1-butyl-4-methyl-5-[(E)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile (CID 23430407) is 6-(4-benzylpiperidin-1-yl)-1-butyl-4-methyl-5-[(E)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile.

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

The canonical SMILES for 6-(4-benzylpiperidin-1-yl)-1-butyl-4-methyl-5-[(E)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile is CCCCCCCCN1C(=O)/C(=C\c2c(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-5-[(E)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile?

The InChIKey is SADXESGZERTKJS-QFMPWRQOSA-N. The full InChI is InChI=1S/C35H46N4O2S2/c1-4-6-8-9-10-14-20-39-34(41)31(43-35(39)42)24-29-26(3)30(25-36)33(40)38(19-7-5-2)32(29)37-21-17-28(18-22-37)23-27-15-12-11-13-16-27/h11-13,15-16,24,28H,4-10,14,17-23H2,1-3H3/b31-24+.

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

6-(4-benzylpiperidin-1-yl)-1-butyl-4-methyl-5-[(E)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile has a molecular weight of 618.91 g/mol, XLogP of 7.85, 14 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-5-[(E)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 23430407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).