6-(azepan-1-yl)-1-butyl-5-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile

C31H38N4O4S2 — CID 5267106

About 6-(azepan-1-yl)-1-butyl-5-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile

6-(azepan-1-yl)-1-butyl-5-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 5267106) has the molecular formula C31H38N4O4S2 and a molecular weight of 594.80 g/mol. Its IUPAC name is 6-(azepan-1-yl)-1-butyl-5-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-(azepan-1-yl)-1-butyl-5-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 5267106
• Molecular Formula: C31H38N4O4S2
• Molecular Weight: 594.80 g/mol
• Exact Mass: 594.23
• IUPAC Name: 6-(azepan-1-yl)-1-butyl-5-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile
• SMILES: CCCCn1c(N2CCCCCC2)c(C=C2SC(=S)N(CCc3ccc(OC)c(OC)c3)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C31H38N4O4S2/c1-5-6-16-34-28(33-14-9-7-8-10-15-33)23(21(2)24(20-32)29(34)36)19-27-30(37)35(31(40)41-27)17-13-22-11-12-25(38-3)26(18-22)39-4/h11-12,18-19H,5-10,13-17H2,1-4H3
• InChIKey: LSROOFKBWILYLV-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 87.80 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.80
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-butyl-5-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 6-(azepan-1-yl)-1-butyl-5-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile (CID 5267106) is 6-(azepan-1-yl)-1-butyl-5-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile.

What is the SMILES notation for 6-(azepan-1-yl)-1-butyl-5-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile?

The canonical SMILES for 6-(azepan-1-yl)-1-butyl-5-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile is CCCCn1c(N2CCCCCC2)c(C=C2SC(=S)N(CCc3ccc(OC)c(OC)c3)C2=O)c(C)c(C#N)c1=O.

What is the InChIKey of 6-(azepan-1-yl)-1-butyl-5-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile?

The InChIKey is LSROOFKBWILYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O4S2/c1-5-6-16-34-28(33-14-9-7-8-10-15-33)23(21(2)24(20-32)29(34)36)19-27-30(37)35(31(40)41-27)17-13-22-11-12-25(38-3)26(18-22)39-4/h11-12,18-19H,5-10,13-17H2,1-4H3.

What are the key properties of 6-(azepan-1-yl)-1-butyl-5-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile?

6-(azepan-1-yl)-1-butyl-5-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 594.80 g/mol, XLogP of 5.67, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(azepan-1-yl)-1-butyl-5-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 5267106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).