5-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

C24H25F3N6OS — CID 123953274

About 5-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

5-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (PubChem CID 123953274) has the molecular formula C24H25F3N6OS and a molecular weight of 502.57 g/mol. Its IUPAC name is 5-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
• PubChem CID: 123953274
• Molecular Formula: C24H25F3N6OS
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.18
• IUPAC Name: 5-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
• SMILES: CN1CCN(Cc2ccc(N3CCCC(=O)N(c4cnc(C#N)c(C(F)(F)F)c4)C3=S)cc2)CC1
• InChI: InChI=1S/C24H25F3N6OS/c1-30-9-11-31(12-10-30)16-17-4-6-18(7-5-17)32-8-2-3-22(34)33(23(32)35)19-13-20(24(25,26)27)21(14-28)29-15-19/h4-7,13,15H,2-3,8-12,16H2,1H3
• InChIKey: IMEOXSSARHPLHL-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 66.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

The IUPAC name of 5-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (CID 123953274) is 5-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.

What is the SMILES notation for 5-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

The canonical SMILES for 5-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is CN1CCN(Cc2ccc(N3CCCC(=O)N(c4cnc(C#N)c(C(F)(F)F)c4)C3=S)cc2)CC1.

What is the InChIKey of 5-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

The InChIKey is IMEOXSSARHPLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N6OS/c1-30-9-11-31(12-10-30)16-17-4-6-18(7-5-17)32-8-2-3-22(34)33(23(32)35)19-13-20(24(25,26)27)21(14-28)29-15-19/h4-7,13,15H,2-3,8-12,16H2,1H3.

What are the key properties of 5-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

5-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile has a molecular weight of 502.57 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 123953274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).