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

C24H32N4O3S2 — CID 6315385

IUPAC6-(3,5-dimethylpiperidin-1-yl)-5-[(Z)-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile
SMILESCCOCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CC(C)CC(C)C2)SC1=S
InChIInChI=1S/C24H32N4O3S2/c1-6-31-9-7-8-28-23(30)20(33-24(28)32)11-18-17(4)19(12-25)22(29)26(5)21(18)27-13-15(2)10-16(3)14-27/h11,15-16H,6-10,13-14H2,1-5H3/b20-11-
InChIKeyTYPRBGJHINBVLY-JAIQZWGSSA-N
MW488.68 g/mol
LogP3.68
Rot. Bonds7

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

6-(3,5-dimethylpiperidin-1-yl)-5-[(Z)-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile (PubChem CID 6315385) has the molecular formula C24H32N4O3S2 and a molecular weight of 488.68 g/mol. Its IUPAC name is 6-(3,5-dimethylpiperidin-1-yl)-5-[(Z)-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(3,5-dimethylpiperidin-1-yl)-5-[(Z)-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile
PubChem CID6315385
Molecular FormulaC24H32N4O3S2
Molecular Weight488.68 g/mol
Exact Mass488.19
IUPAC Name6-(3,5-dimethylpiperidin-1-yl)-5-[(Z)-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile
SMILESCCOCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CC(C)CC(C)C2)SC1=S
InChIInChI=1S/C24H32N4O3S2/c1-6-31-9-7-8-28-23(30)20(33-24(28)32)11-18-17(4)19(12-25)22(29)26(5)21(18)27-13-15(2)10-16(3)14-27/h11,15-16H,6-10,13-14H2,1-5H3/b20-11-
InChIKeyTYPRBGJHINBVLY-JAIQZWGSSA-N
XLogP3.68
TPSA78.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.68
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

Analyze 6-(3,5-dimethylpiperidin-1-yl)-5-[(Z)-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile with MolForge

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Related Compounds

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-(3,5-dimethylpiperidin-1-yl)-5-[(E)-[3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 23430527
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
1-butyl-5-[(Z)-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile
CID 6317472
5-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(3,5-dimethylpiperidin-1-yl)-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile
CID 6315937
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
6-(3,5-dimethylpiperidin-1-yl)-1,4-dimethyl-2-oxo-5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile
CID 6315373
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
6-(3,5-dimethylpiperidin-1-yl)-5-[(E)-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
CID 23429874
6-(diethylamino)-5-[[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile
CID 3346828
5-[[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile
CID 3357066

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethylpiperidin-1-yl)-5-[(Z)-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 6-(3,5-dimethylpiperidin-1-yl)-5-[(Z)-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile (CID 6315385) is 6-(3,5-dimethylpiperidin-1-yl)-5-[(Z)-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 6-(3,5-dimethylpiperidin-1-yl)-5-[(Z)-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 6-(3,5-dimethylpiperidin-1-yl)-5-[(Z)-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile is CCOCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CC(C)CC(C)C2)SC1=S.
What is the InChIKey of 6-(3,5-dimethylpiperidin-1-yl)-5-[(Z)-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile?
The InChIKey is TYPRBGJHINBVLY-JAIQZWGSSA-N. The full InChI is InChI=1S/C24H32N4O3S2/c1-6-31-9-7-8-28-23(30)20(33-24(28)32)11-18-17(4)19(12-25)22(29)26(5)21(18)27-13-15(2)10-16(3)14-27/h11,15-16H,6-10,13-14H2,1-5H3/b20-11-.
What are the key properties of 6-(3,5-dimethylpiperidin-1-yl)-5-[(Z)-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile?
6-(3,5-dimethylpiperidin-1-yl)-5-[(Z)-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile has a molecular weight of 488.68 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethylpiperidin-1-yl)-5-[(Z)-[3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 6315385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).