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

C22H29N5O2S2 — CID 5265571

IUPAC4-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
SMILESCCCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(CCC)c2N2CCN(C)CC2)SC1=S
InChIInChI=1S/C22H29N5O2S2/c1-5-7-26-19(25-11-9-24(4)10-12-25)16(15(3)17(14-23)20(26)28)13-18-21(29)27(8-6-2)22(30)31-18/h13H,5-12H2,1-4H3
InChIKeyHNJKPEYQNFKQEB-UHFFFAOYSA-N
MW459.64 g/mol
LogP2.80
Rot. Bonds6

About 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

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 (PubChem CID 5265571) has the molecular formula C22H29N5O2S2 and a molecular weight of 459.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID5265571
Molecular FormulaC22H29N5O2S2
Molecular Weight459.64 g/mol
Exact Mass459.18
IUPAC Name4-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
SMILESCCCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(CCC)c2N2CCN(C)CC2)SC1=S
InChIInChI=1S/C22H29N5O2S2/c1-5-7-26-19(25-11-9-24(4)10-12-25)16(15(3)17(14-23)20(26)28)13-18-21(29)27(8-6-2)22(30)31-18/h13H,5-12H2,1-4H3
InChIKeyHNJKPEYQNFKQEB-UHFFFAOYSA-N
XLogP2.80
TPSA72.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.64
LogP ≤ 52.80
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-4-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-5-[(Z)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile
CID 6317547
5-[(E)-(3-dodecyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile
CID 23429745
1-butyl-5-[(Z)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-(4-methylpiperazin-1-yl)-2-oxopyridine-3-carbonitrile
CID 6317548
4-methyl-5-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(4-methylpiperazin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile
CID 6316584
4-methyl-2-oxo-5-[(Z)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-propyl-6-pyrrolidin-1-ylpyridine-3-carbonitrile
CID 6316426
3-[(5E)-5-[[5-cyano-4-methyl-2-(4-methylpiperazin-1-yl)-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 23429738
1-butyl-5-[(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-(4-methylpiperazin-1-yl)-2-oxopyridine-3-carbonitrile
CID 5266535
1-butyl-5-[(E)-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-(4-methylpiperazin-1-yl)-2-oxopyridine-3-carbonitrile
CID 23430388
11-[(5Z)-5-[[5-cyano-4-methyl-2-(4-methylpiperazin-1-yl)-6-oxo-1-propyl-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
CID 6316629
5-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile
CID 23429730
5-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-1-propylpyridine-3-carbonitrile
CID 5265604
5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-(4-ethylpiperazin-1-yl)-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
CID 5265532

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(CCC)c2N2CCN(C)CC2)SC1=S.
What is the InChIKey of 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?
The InChIKey is HNJKPEYQNFKQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2S2/c1-5-7-26-19(25-11-9-24(4)10-12-25)16(15(3)17(14-23)20(26)28)13-18-21(29)27(8-6-2)22(30)31-18/h13H,5-12H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 459.64 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 5265571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).