1-butyl-5-[(E)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile

C24H32N4O2S2 — CID 23430214

IUPAC1-butyl-5-[(E)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile
SMILESCCCCN1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(CCCC)c2N2CCCCC2)SC1=S
InChIInChI=1S/C24H32N4O2S2/c1-4-6-13-27-21(26-11-9-8-10-12-26)18(17(3)19(16-25)22(27)29)15-20-23(30)28(14-7-5-2)24(31)32-20/h15H,4-14H2,1-3H3/b20-15+
InChIKeyXZNZMJNLONJGRB-HMMYKYKNSA-N
MW472.68 g/mol
LogP4.82
Rot. Bonds8

About 1-butyl-5-[(E)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile

1-butyl-5-[(E)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile (PubChem CID 23430214) has the molecular formula C24H32N4O2S2 and a molecular weight of 472.68 g/mol. Its IUPAC name is 1-butyl-5-[(E)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile.

Molecular Properties

Compound Name1-butyl-5-[(E)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile
PubChem CID23430214
Molecular FormulaC24H32N4O2S2
Molecular Weight472.68 g/mol
Exact Mass472.20
IUPAC Name1-butyl-5-[(E)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile
SMILESCCCCN1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(CCCC)c2N2CCCCC2)SC1=S
InChIInChI=1S/C24H32N4O2S2/c1-4-6-13-27-21(26-11-9-8-10-12-26)18(17(3)19(16-25)22(27)29)15-20-23(30)28(14-7-5-2)24(31)32-20/h15H,4-14H2,1-3H3/b20-15+
InChIKeyXZNZMJNLONJGRB-HMMYKYKNSA-N
XLogP4.82
TPSA69.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.68
LogP ≤ 54.82
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

6-(azepan-1-yl)-1-butyl-4-methyl-2-oxo-5-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile
CID 5267093
6-(azepan-1-yl)-1-butyl-5-[(Z)-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 6318110
1-butyl-4-methyl-5-[(Z)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile
CID 6317391
5-[(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile
CID 3356218
5-[(E)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-ethyl-4-methyl-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile
CID 23429076
4-methyl-2-oxo-5-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-propyl-6-pyrrolidin-1-ylpyridine-3-carbonitrile
CID 5265413
2-[5-[(1-butyl-5-cyano-4-methyl-6-oxo-2-piperidin-1-yl-3-pyridinyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 5266328
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-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
6-(azepan-1-yl)-1-ethyl-5-[(Z)-(3-heptyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 6316276
1-ethyl-4-methyl-5-[(E)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile
CID 23429060
5-[(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxo-6-pyrrolidin-1-ylpyridine-3-carbonitrile
CID 3269470

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-[(E)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile?
The IUPAC name of 1-butyl-5-[(E)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile (CID 23430214) is 1-butyl-5-[(E)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile.
What is the SMILES notation for 1-butyl-5-[(E)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile?
The canonical SMILES for 1-butyl-5-[(E)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile is CCCCN1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(CCCC)c2N2CCCCC2)SC1=S.
What is the InChIKey of 1-butyl-5-[(E)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile?
The InChIKey is XZNZMJNLONJGRB-HMMYKYKNSA-N. The full InChI is InChI=1S/C24H32N4O2S2/c1-4-6-13-27-21(26-11-9-8-10-12-26)18(17(3)19(16-25)22(27)29)15-20-23(30)28(14-7-5-2)24(31)32-20/h15H,4-14H2,1-3H3/b20-15+.
What are the key properties of 1-butyl-5-[(E)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile?
1-butyl-5-[(E)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile has a molecular weight of 472.68 g/mol, XLogP of 4.82, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-[(E)-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile is sourced from PubChem (CID 23430214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).