1,4-dimethyl-6-(4-methylpiperazin-1-yl)-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile

C22H27N5O3S2 — CID 3277769

IUPAC1,4-dimethyl-6-(4-methylpiperazin-1-yl)-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile
SMILESCc1c(C=C2SC(=S)N(CC3CCCO3)C2=O)c(N2CCN(C)CC2)n(C)c(=O)c1C#N
InChIInChI=1S/C22H27N5O3S2/c1-14-16(11-18-21(29)27(22(31)32-18)13-15-5-4-10-30-15)19(25(3)20(28)17(14)12-23)26-8-6-24(2)7-9-26/h11,15H,4-10,13H2,1-3H3
InChIKeyYNKTYGNCBUJZHB-UHFFFAOYSA-N
MW473.62 g/mol
LogP1.70
Rot. Bonds4

About 1,4-dimethyl-6-(4-methylpiperazin-1-yl)-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile

1,4-dimethyl-6-(4-methylpiperazin-1-yl)-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile (PubChem CID 3277769) has the molecular formula C22H27N5O3S2 and a molecular weight of 473.62 g/mol. Its IUPAC name is 1,4-dimethyl-6-(4-methylpiperazin-1-yl)-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name1,4-dimethyl-6-(4-methylpiperazin-1-yl)-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile
PubChem CID3277769
Molecular FormulaC22H27N5O3S2
Molecular Weight473.62 g/mol
Exact Mass473.16
IUPAC Name1,4-dimethyl-6-(4-methylpiperazin-1-yl)-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile
SMILESCc1c(C=C2SC(=S)N(CC3CCCO3)C2=O)c(N2CCN(C)CC2)n(C)c(=O)c1C#N
InChIInChI=1S/C22H27N5O3S2/c1-14-16(11-18-21(29)27(22(31)32-18)13-15-5-4-10-30-15)19(25(3)20(28)17(14)12-23)26-8-6-24(2)7-9-26/h11,15H,4-10,13H2,1-3H3
InChIKeyYNKTYGNCBUJZHB-UHFFFAOYSA-N
XLogP1.70
TPSA81.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

6-(azepan-1-yl)-1,4-dimethyl-2-oxo-5-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile
CID 6315596
4-methyl-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-propyl-6-pyrrolidin-1-ylpyridine-3-carbonitrile
CID 5265427
6-(azepan-1-yl)-1-ethyl-4-methyl-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile
CID 5265254
4-methyl-6-morpholin-4-yl-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-propylpyridine-3-carbonitrile
CID 5265329
ethyl 1-[5-cyano-1,4-dimethyl-6-oxo-3-[(Z)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]piperidine-3-carboxylate
CID 6315436
1-ethyl-4-methyl-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile
CID 5265106
3-[(5E)-5-[[5-cyano-1,4-dimethyl-2-(4-methylpiperazin-1-yl)-6-oxo-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 23428763
4-methyl-6-(3-methylpiperidin-1-yl)-2-oxo-5-[(E)-[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-propylpyridine-3-carbonitrile
CID 23429849
1-butyl-6-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile
CID 5267049
4-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-5-[(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-propylpyridine-3-carbonitrile
CID 5265571
5-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-6-(4-methylpiperazin-1-yl)-2-oxopyridine-3-carbonitrile
CID 92909848
1,4-dimethyl-6-(4-methylpiperazin-1-yl)-2-oxo-5-[[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile
CID 3280222

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-6-(4-methylpiperazin-1-yl)-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile?
The IUPAC name of 1,4-dimethyl-6-(4-methylpiperazin-1-yl)-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile (CID 3277769) is 1,4-dimethyl-6-(4-methylpiperazin-1-yl)-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 1,4-dimethyl-6-(4-methylpiperazin-1-yl)-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile?
The canonical SMILES for 1,4-dimethyl-6-(4-methylpiperazin-1-yl)-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile is Cc1c(C=C2SC(=S)N(CC3CCCO3)C2=O)c(N2CCN(C)CC2)n(C)c(=O)c1C#N.
What is the InChIKey of 1,4-dimethyl-6-(4-methylpiperazin-1-yl)-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile?
The InChIKey is YNKTYGNCBUJZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S2/c1-14-16(11-18-21(29)27(22(31)32-18)13-15-5-4-10-30-15)19(25(3)20(28)17(14)12-23)26-8-6-24(2)7-9-26/h11,15H,4-10,13H2,1-3H3.
What are the key properties of 1,4-dimethyl-6-(4-methylpiperazin-1-yl)-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile?
1,4-dimethyl-6-(4-methylpiperazin-1-yl)-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile has a molecular weight of 473.62 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-6-(4-methylpiperazin-1-yl)-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 3277769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).