6-(azepan-1-yl)-1-butyl-4-methyl-2-oxo-5-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile

C24H32N4O2S2 — CID 23430750

IUPAC6-(azepan-1-yl)-1-butyl-4-methyl-2-oxo-5-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile
SMILESCCCCn1c(N2CCCCCC2)c(/C=C2/SC(=S)N(C(C)C)C2=O)c(C)c(C#N)c1=O
InChIInChI=1S/C24H32N4O2S2/c1-5-6-13-27-21(26-11-9-7-8-10-12-26)18(17(4)19(15-25)22(27)29)14-20-23(30)28(16(2)3)24(31)32-20/h14,16H,5-13H2,1-4H3/b20-14+
InChIKeyMXGBOQKAUWPQPP-XSFVSMFZSA-N
MW472.68 g/mol
LogP4.82
Rot. Bonds6

About 6-(azepan-1-yl)-1-butyl-4-methyl-2-oxo-5-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile

6-(azepan-1-yl)-1-butyl-4-methyl-2-oxo-5-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile (PubChem CID 23430750) has the molecular formula C24H32N4O2S2 and a molecular weight of 472.68 g/mol. Its IUPAC name is 6-(azepan-1-yl)-1-butyl-4-methyl-2-oxo-5-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(azepan-1-yl)-1-butyl-4-methyl-2-oxo-5-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile
PubChem CID23430750
Molecular FormulaC24H32N4O2S2
Molecular Weight472.68 g/mol
Exact Mass472.20
IUPAC Name6-(azepan-1-yl)-1-butyl-4-methyl-2-oxo-5-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile
SMILESCCCCn1c(N2CCCCCC2)c(/C=C2/SC(=S)N(C(C)C)C2=O)c(C)c(C#N)c1=O
InChIInChI=1S/C24H32N4O2S2/c1-5-6-13-27-21(26-11-9-7-8-10-12-26)18(17(4)19(15-25)22(27)29)14-20-23(30)28(16(2)3)24(31)32-20/h14,16H,5-13H2,1-4H3/b20-14+
InChIKeyMXGBOQKAUWPQPP-XSFVSMFZSA-N
XLogP4.82
TPSA69.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
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

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
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
6-(azepan-1-yl)-1-butyl-5-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 23430760
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
5-[(E)-(3-butan-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-butyl-4-methyl-6-(4-methylpiperidin-1-yl)-2-oxopyridine-3-carbonitrile
CID 23430316
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
1-butyl-5-[(E)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile
CID 23430220
4-methyl-2-oxo-5-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-piperidin-1-yl-1-propylpyridine-3-carbonitrile
CID 23429580
1-butyl-5-[(Z)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-6-piperidin-1-ylpyridine-3-carbonitrile
CID 6317332

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-yl)-1-butyl-4-methyl-2-oxo-5-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile?
The IUPAC name of 6-(azepan-1-yl)-1-butyl-4-methyl-2-oxo-5-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile (CID 23430750) is 6-(azepan-1-yl)-1-butyl-4-methyl-2-oxo-5-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-(azepan-1-yl)-1-butyl-4-methyl-2-oxo-5-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-(azepan-1-yl)-1-butyl-4-methyl-2-oxo-5-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile is CCCCn1c(N2CCCCCC2)c(/C=C2/SC(=S)N(C(C)C)C2=O)c(C)c(C#N)c1=O.
What is the InChIKey of 6-(azepan-1-yl)-1-butyl-4-methyl-2-oxo-5-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile?
The InChIKey is MXGBOQKAUWPQPP-XSFVSMFZSA-N. The full InChI is InChI=1S/C24H32N4O2S2/c1-5-6-13-27-21(26-11-9-7-8-10-12-26)18(17(4)19(15-25)22(27)29)14-20-23(30)28(16(2)3)24(31)32-20/h14,16H,5-13H2,1-4H3/b20-14+.
What are the key properties of 6-(azepan-1-yl)-1-butyl-4-methyl-2-oxo-5-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile?
6-(azepan-1-yl)-1-butyl-4-methyl-2-oxo-5-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile has a molecular weight of 472.68 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-yl)-1-butyl-4-methyl-2-oxo-5-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 23430750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).