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

C28H40N4O3S2 — CID 23430141

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

6-(2,6-dimethylmorpholin-4-yl)-4-methyl-5-[(E)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-1-propylpyridine-3-carbonitrile (PubChem CID 23430141) has the molecular formula C28H40N4O3S2 and a molecular weight of 544.79 g/mol. Its IUPAC name is 6-(2,6-dimethylmorpholin-4-yl)-4-methyl-5-[(E)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-1-propylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-(2,6-dimethylmorpholin-4-yl)-4-methyl-5-[(E)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-1-propylpyridine-3-carbonitrile
• PubChem CID: 23430141
• Molecular Formula: C28H40N4O3S2
• Molecular Weight: 544.79 g/mol
• Exact Mass: 544.25
• IUPAC Name: 6-(2,6-dimethylmorpholin-4-yl)-4-methyl-5-[(E)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-1-propylpyridine-3-carbonitrile
• SMILES: CCCCCCCCN1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(CCC)c2N2CC(C)OC(C)C2)SC1=S
• InChI: InChI=1S/C28H40N4O3S2/c1-6-8-9-10-11-12-14-32-27(34)24(37-28(32)36)15-22-21(5)23(16-29)26(33)31(13-7-2)25(22)30-17-19(3)35-20(4)18-30/h15,19-20H,6-14,17-18H2,1-5H3/b24-15+
• InChIKey: FERVLZZOWKOTTD-BUVRLJJBSA-N
• XLogP: 5.61
• TPSA: 78.57 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.79
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-(2,6-dimethylmorpholin-4-yl)-4-methyl-5-[(E)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-1-propylpyridine-3-carbonitrile?

The IUPAC name of 6-(2,6-dimethylmorpholin-4-yl)-4-methyl-5-[(E)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-1-propylpyridine-3-carbonitrile (CID 23430141) is 6-(2,6-dimethylmorpholin-4-yl)-4-methyl-5-[(E)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-1-propylpyridine-3-carbonitrile.

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

The canonical SMILES for 6-(2,6-dimethylmorpholin-4-yl)-4-methyl-5-[(E)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-1-propylpyridine-3-carbonitrile is CCCCCCCCN1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(CCC)c2N2CC(C)OC(C)C2)SC1=S.

What is the InChIKey of 6-(2,6-dimethylmorpholin-4-yl)-4-methyl-5-[(E)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-1-propylpyridine-3-carbonitrile?

The InChIKey is FERVLZZOWKOTTD-BUVRLJJBSA-N. The full InChI is InChI=1S/C28H40N4O3S2/c1-6-8-9-10-11-12-14-32-27(34)24(37-28(32)36)15-22-21(5)23(16-29)26(33)31(13-7-2)25(22)30-17-19(3)35-20(4)18-30/h15,19-20H,6-14,17-18H2,1-5H3/b24-15+.

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

6-(2,6-dimethylmorpholin-4-yl)-4-methyl-5-[(E)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-1-propylpyridine-3-carbonitrile has a molecular weight of 544.79 g/mol, XLogP of 5.61, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,6-dimethylmorpholin-4-yl)-4-methyl-5-[(E)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-1-propylpyridine-3-carbonitrile is sourced from PubChem (CID 23430141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).