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

C21H27N5O2S2 — CID 6317545

IUPAC1-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
SMILESCCCCn1c(N2CCN(C)CC2)c(/C=C2\SC(=S)N(C)C2=O)c(C)c(C#N)c1=O
InChIInChI=1S/C21H27N5O2S2/c1-5-6-7-26-18(25-10-8-23(3)9-11-25)15(14(2)16(13-22)19(26)27)12-17-20(28)24(4)21(29)30-17/h12H,5-11H2,1-4H3/b17-12-
InChIKeyPDTAHTJPBNLHIF-ATVHPVEESA-N
MW445.61 g/mol
LogP2.41
Rot. Bonds5

About 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

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 (PubChem CID 6317545) has the molecular formula C21H27N5O2S2 and a molecular weight of 445.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID6317545
Molecular FormulaC21H27N5O2S2
Molecular Weight445.61 g/mol
Exact Mass445.16
IUPAC Name1-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
SMILESCCCCn1c(N2CCN(C)CC2)c(/C=C2\SC(=S)N(C)C2=O)c(C)c(C#N)c1=O
InChIInChI=1S/C21H27N5O2S2/c1-5-6-7-26-18(25-10-8-23(3)9-11-25)15(14(2)16(13-22)19(26)27)12-17-20(28)24(4)21(29)30-17/h12H,5-11H2,1-4H3/b17-12-
InChIKeyPDTAHTJPBNLHIF-ATVHPVEESA-N
XLogP2.41
TPSA72.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 52.41
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'}

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-(4-methylpiperazin-1-yl)-2-oxopyridine-3-carbonitrile
CID 6317556
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
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
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-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-6-(4-methylpiperazin-1-yl)-2-oxopyridine-3-carbonitrile
CID 23430380
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
1-butyl-4-methyl-5-[[3-[(4-methylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-methylpiperazin-1-yl)-2-oxopyridine-3-carbonitrile
CID 5266568

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCn1c(N2CCN(C)CC2)c(/C=C2\SC(=S)N(C)C2=O)c(C)c(C#N)c1=O.
What is the InChIKey of 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?
The InChIKey is PDTAHTJPBNLHIF-ATVHPVEESA-N. The full InChI is InChI=1S/C21H27N5O2S2/c1-5-6-7-26-18(25-10-8-23(3)9-11-25)15(14(2)16(13-22)19(26)27)12-17-20(28)24(4)21(29)30-17/h12H,5-11H2,1-4H3/b17-12-.
What are the key properties of 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?
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 has a molecular weight of 445.61 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6317545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).