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

C23H28N4O3S2 — CID 6315596

About 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

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 (PubChem CID 6315596) has the molecular formula C23H28N4O3S2 and a molecular weight of 472.64 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 6315596
• Molecular Formula: C23H28N4O3S2
• Molecular Weight: 472.64 g/mol
• Exact Mass: 472.16
• IUPAC Name: 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
• SMILES: Cc1c(/C=C2\SC(=S)N(CC3CCCO3)C2=O)c(N2CCCCCC2)n(C)c(=O)c1C#N
• InChI: InChI=1S/C23H28N4O3S2/c1-15-17(12-19-22(29)27(23(31)32-19)14-16-8-7-11-30-16)20(25(2)21(28)18(15)13-24)26-9-5-3-4-6-10-26/h12,16H,3-11,14H2,1-2H3/b19-12-
• InChIKey: YYOQNNBBLMSVOJ-UNOMPAQXSA-N
• XLogP: 3.33
• TPSA: 78.57 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.64
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1c(/C=C2\SC(=S)N(CC3CCCO3)C2=O)c(N2CCCCCC2)n(C)c(=O)c1C#N.

What is the InChIKey of 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?

The InChIKey is YYOQNNBBLMSVOJ-UNOMPAQXSA-N. The full InChI is InChI=1S/C23H28N4O3S2/c1-15-17(12-19-22(29)27(23(31)32-19)14-16-8-7-11-30-16)20(25(2)21(28)18(15)13-24)26-9-5-3-4-6-10-26/h12,16H,3-11,14H2,1-2H3/b19-12-.

What are the key properties of 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?

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 has a molecular weight of 472.64 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 6315596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).