1,4-dimethyl-5-[[3-(3-methylbutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile

C23H30N4O2S2 — CID 3789740

IUPAC1,4-dimethyl-5-[[3-(3-methylbutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile
SMILESCc1c(C=C2SC(=S)N(CCC(C)C)C2=O)c(N2CCC(C)CC2)n(C)c(=O)c1C#N
InChIInChI=1S/C23H30N4O2S2/c1-14(2)6-11-27-22(29)19(31-23(27)30)12-17-16(4)18(13-24)21(28)25(5)20(17)26-9-7-15(3)8-10-26/h12,14-15H,6-11H2,1-5H3
InChIKeyQTRCLDIGHDTLLP-UHFFFAOYSA-N
MW458.65 g/mol
LogP4.05
Rot. Bonds5

About 1,4-dimethyl-5-[[3-(3-methylbutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile

1,4-dimethyl-5-[[3-(3-methylbutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile (PubChem CID 3789740) has the molecular formula C23H30N4O2S2 and a molecular weight of 458.65 g/mol. Its IUPAC name is 1,4-dimethyl-5-[[3-(3-methylbutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1,4-dimethyl-5-[[3-(3-methylbutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile
PubChem CID3789740
Molecular FormulaC23H30N4O2S2
Molecular Weight458.65 g/mol
Exact Mass458.18
IUPAC Name1,4-dimethyl-5-[[3-(3-methylbutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile
SMILESCc1c(C=C2SC(=S)N(CCC(C)C)C2=O)c(N2CCC(C)CC2)n(C)c(=O)c1C#N
InChIInChI=1S/C23H30N4O2S2/c1-14(2)6-11-27-22(29)19(31-23(27)30)12-17-16(4)18(13-24)21(28)25(5)20(17)26-9-7-15(3)8-10-26/h12,14-15H,6-11H2,1-5H3
InChIKeyQTRCLDIGHDTLLP-UHFFFAOYSA-N
XLogP4.05
TPSA69.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.65
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

5-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-6-(3-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile
CID 23428815
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
1-butyl-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxo-5-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile
CID 5266412
2-[(5E)-5-[[5-cyano-1,4-dimethyl-2-(3-methylpiperidin-1-yl)-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 23428834
1,4-dimethyl-6-(3-methylpiperidin-1-yl)-5-[(Z)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile
CID 6315304
5-[(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-6-(3-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile
CID 5264307
5-[(Z)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile
CID 6315206
1-ethyl-4-methyl-6-(4-methylpiperidin-1-yl)-5-[(E)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxopyridine-3-carbonitrile
CID 23429111
5-[(Z)-(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile
CID 6316537
1-ethyl-5-[(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile
CID 3358065
1-butyl-5-[(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile
CID 5266459
6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,4-dimethyl-5-[[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-oxopyridine-3-carbonitrile
CID 3282356

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-5-[[3-(3-methylbutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1,4-dimethyl-5-[[3-(3-methylbutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile (CID 3789740) is 1,4-dimethyl-5-[[3-(3-methylbutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1,4-dimethyl-5-[[3-(3-methylbutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1,4-dimethyl-5-[[3-(3-methylbutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile is Cc1c(C=C2SC(=S)N(CCC(C)C)C2=O)c(N2CCC(C)CC2)n(C)c(=O)c1C#N.
What is the InChIKey of 1,4-dimethyl-5-[[3-(3-methylbutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile?
The InChIKey is QTRCLDIGHDTLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2S2/c1-14(2)6-11-27-22(29)19(31-23(27)30)12-17-16(4)18(13-24)21(28)25(5)20(17)26-9-7-15(3)8-10-26/h12,14-15H,6-11H2,1-5H3.
What are the key properties of 1,4-dimethyl-5-[[3-(3-methylbutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile?
1,4-dimethyl-5-[[3-(3-methylbutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile has a molecular weight of 458.65 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-5-[[3-(3-methylbutyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 3789740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).