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

C30H32N6O3S2 — CID 6316282

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

6-(azepan-1-yl)-5-[(Z)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 6316282) has the molecular formula C30H32N6O3S2 and a molecular weight of 588.76 g/mol. Its IUPAC name is 6-(azepan-1-yl)-5-[(Z)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-(azepan-1-yl)-5-[(Z)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 6316282
• Molecular Formula: C30H32N6O3S2
• Molecular Weight: 588.76 g/mol
• Exact Mass: 588.20
• IUPAC Name: 6-(azepan-1-yl)-5-[(Z)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile
• SMILES: CCn1c(N2CCCCCC2)c(/C=C2\SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C30H32N6O3S2/c1-5-34-26(33-15-11-6-7-12-16-33)22(19(2)23(18-31)27(34)37)17-24-28(38)35(30(40)41-24)25-20(3)32(4)36(29(25)39)21-13-9-8-10-14-21/h8-10,13-14,17H,5-7,11-12,15-16H2,1-4H3/b24-17-
• InChIKey: XAFPTMRZBXRVFX-ULJHMMPZSA-N
• XLogP: 4.63
• TPSA: 96.27 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.76
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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)-5-[(Z)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 6-(azepan-1-yl)-5-[(Z)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile (CID 6316282) is 6-(azepan-1-yl)-5-[(Z)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile.

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

The canonical SMILES for 6-(azepan-1-yl)-5-[(Z)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile is CCn1c(N2CCCCCC2)c(/C=C2\SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)c(C)c(C#N)c1=O.

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

The InChIKey is XAFPTMRZBXRVFX-ULJHMMPZSA-N. The full InChI is InChI=1S/C30H32N6O3S2/c1-5-34-26(33-15-11-6-7-12-16-33)22(19(2)23(18-31)27(34)37)17-24-28(38)35(30(40)41-24)25-20(3)32(4)36(29(25)39)21-13-9-8-10-14-21/h8-10,13-14,17H,5-7,11-12,15-16H2,1-4H3/b24-17-.

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

6-(azepan-1-yl)-5-[(Z)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 588.76 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(azepan-1-yl)-5-[(Z)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 6316282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).