N-(1,7-dimethyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide

C29H28F3N5OS — CID 142254871

About N-(1,7-dimethyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide

N-(1,7-dimethyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (PubChem CID 142254871) has the molecular formula C29H28F3N5OS and a molecular weight of 551.64 g/mol. Its IUPAC name is N-(1,7-dimethyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.

Molecular Properties

• Compound Name: N-(1,7-dimethyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
• PubChem CID: 142254871
• Molecular Formula: C29H28F3N5OS
• Molecular Weight: 551.64 g/mol
• Exact Mass: 551.20
• IUPAC Name: N-(1,7-dimethyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
• SMILES: Cc1ccc2c(c1)C(c1ccccc1)=NC(NC(=S)N1CCN(c3cccc(C(F)(F)F)c3)CC1)C(=O)N2C
• InChI: InChI=1S/C29H28F3N5OS/c1-19-11-12-24-23(17-19)25(20-7-4-3-5-8-20)33-26(27(38)35(24)2)34-28(39)37-15-13-36(14-16-37)22-10-6-9-21(18-22)29(30,31)32/h3-12,17-18,26H,13-16H2,1-2H3,(H,34,39)
• InChIKey: SSBWAMOJYGQZFO-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 51.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.64
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1,7-dimethyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?

The IUPAC name of N-(1,7-dimethyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (CID 142254871) is N-(1,7-dimethyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.

What is the SMILES notation for N-(1,7-dimethyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?

The canonical SMILES for N-(1,7-dimethyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is Cc1ccc2c(c1)C(c1ccccc1)=NC(NC(=S)N1CCN(c3cccc(C(F)(F)F)c3)CC1)C(=O)N2C.

What is the InChIKey of N-(1,7-dimethyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?

The InChIKey is SSBWAMOJYGQZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N5OS/c1-19-11-12-24-23(17-19)25(20-7-4-3-5-8-20)33-26(27(38)35(24)2)34-28(39)37-15-13-36(14-16-37)22-10-6-9-21(18-22)29(30,31)32/h3-12,17-18,26H,13-16H2,1-2H3,(H,34,39).

What are the key properties of N-(1,7-dimethyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?

N-(1,7-dimethyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide has a molecular weight of 551.64 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,7-dimethyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is sourced from PubChem (CID 142254871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).