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

C22H28N4O3S2 — CID 23430781

IUPAC1-butyl-6-(2,6-dimethylmorpholin-4-yl)-4-methyl-5-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile
SMILESCCCCn1c(N2CC(C)OC(C)C2)c(/C=C2/SC(=S)N(C)C2=O)c(C)c(C#N)c1=O
InChIInChI=1S/C22H28N4O3S2/c1-6-7-8-26-19(25-11-13(2)29-14(3)12-25)16(15(4)17(10-23)20(26)27)9-18-21(28)24(5)22(30)31-18/h9,13-14H,6-8,11-12H2,1-5H3/b18-9+
InChIKeyVWQNLZOEBLZVLZ-GIJQJNRQSA-N
MW460.63 g/mol
LogP3.27
Rot. Bonds5

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

1-butyl-6-(2,6-dimethylmorpholin-4-yl)-4-methyl-5-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile (PubChem CID 23430781) has the molecular formula C22H28N4O3S2 and a molecular weight of 460.63 g/mol. Its IUPAC name is 1-butyl-6-(2,6-dimethylmorpholin-4-yl)-4-methyl-5-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-butyl-6-(2,6-dimethylmorpholin-4-yl)-4-methyl-5-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile
PubChem CID23430781
Molecular FormulaC22H28N4O3S2
Molecular Weight460.63 g/mol
Exact Mass460.16
IUPAC Name1-butyl-6-(2,6-dimethylmorpholin-4-yl)-4-methyl-5-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile
SMILESCCCCn1c(N2CC(C)OC(C)C2)c(/C=C2/SC(=S)N(C)C2=O)c(C)c(C#N)c1=O
InChIInChI=1S/C22H28N4O3S2/c1-6-7-8-26-19(25-11-13(2)29-14(3)12-25)16(15(4)17(10-23)20(26)27)9-18-21(28)24(5)22(30)31-18/h9,13-14H,6-8,11-12H2,1-5H3/b18-9+
InChIKeyVWQNLZOEBLZVLZ-GIJQJNRQSA-N
XLogP3.27
TPSA78.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.63
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

1-butyl-5-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(2,6-dimethylmorpholin-4-yl)-4-methyl-2-oxopyridine-3-carbonitrile
CID 6318147
6-(2,6-dimethylmorpholin-4-yl)-1-ethyl-4-methyl-5-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile
CID 3361646
1-butyl-6-(3,5-dimethylpiperidin-1-yl)-4-methyl-5-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile
CID 5266751
1-butyl-6-(2,6-dimethylmorpholin-4-yl)-4-methyl-2-oxo-5-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile
CID 5267138
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
1-butyl-6-(2,6-dimethylmorpholin-4-yl)-5-[(Z)-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 6318192
1-butyl-6-(2,6-dimethylmorpholin-4-yl)-5-[(Z)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 6318153
1-butyl-6-(2,6-dimethylmorpholin-4-yl)-4-methyl-2-oxo-5-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile
CID 23430795
1-butyl-6-(2,6-dimethylmorpholin-4-yl)-5-[(E)-[3-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 23430817
1-butyl-4-methyl-5-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(4-methylpiperazin-1-yl)-2-oxopyridine-3-carbonitrile
CID 6317545
6-(2,6-dimethylmorpholin-4-yl)-4-methyl-2-oxo-5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-propylpyridine-3-carbonitrile
CID 6317235
6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,4-dimethyl-2-oxo-5-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile
CID 93005177

Frequently Asked Questions

What is the IUPAC name of 1-butyl-6-(2,6-dimethylmorpholin-4-yl)-4-methyl-5-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-butyl-6-(2,6-dimethylmorpholin-4-yl)-4-methyl-5-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile (CID 23430781) is 1-butyl-6-(2,6-dimethylmorpholin-4-yl)-4-methyl-5-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-butyl-6-(2,6-dimethylmorpholin-4-yl)-4-methyl-5-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-butyl-6-(2,6-dimethylmorpholin-4-yl)-4-methyl-5-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile is CCCCn1c(N2CC(C)OC(C)C2)c(/C=C2/SC(=S)N(C)C2=O)c(C)c(C#N)c1=O.
What is the InChIKey of 1-butyl-6-(2,6-dimethylmorpholin-4-yl)-4-methyl-5-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile?
The InChIKey is VWQNLZOEBLZVLZ-GIJQJNRQSA-N. The full InChI is InChI=1S/C22H28N4O3S2/c1-6-7-8-26-19(25-11-13(2)29-14(3)12-25)16(15(4)17(10-23)20(26)27)9-18-21(28)24(5)22(30)31-18/h9,13-14H,6-8,11-12H2,1-5H3/b18-9+.
What are the key properties of 1-butyl-6-(2,6-dimethylmorpholin-4-yl)-4-methyl-5-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile?
1-butyl-6-(2,6-dimethylmorpholin-4-yl)-4-methyl-5-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile has a molecular weight of 460.63 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-6-(2,6-dimethylmorpholin-4-yl)-4-methyl-5-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 23430781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).