[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] N-(2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl)carbamodithioate

C30H32N6O2S2 — CID 172879838

About [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] N-(2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl)carbamodithioate

[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] N-(2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl)carbamodithioate (PubChem CID 172879838) has the molecular formula C30H32N6O2S2 and a molecular weight of 572.76 g/mol. Its IUPAC name is [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] N-(2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl)carbamodithioate.

Molecular Properties

• Compound Name: [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] N-(2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl)carbamodithioate
• PubChem CID: 172879838
• Molecular Formula: C30H32N6O2S2
• Molecular Weight: 572.76 g/mol
• Exact Mass: 572.20
• IUPAC Name: [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] N-(2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl)carbamodithioate
• SMILES: CC(C)N1C(=O)C(NC(=S)SCC(=O)N2CCN(c3ccccn3)CC2)N=C(c2ccccc2)c2ccccc21
• InChI: InChI=1S/C30H32N6O2S2/c1-21(2)36-24-13-7-6-12-23(24)27(22-10-4-3-5-11-22)32-28(29(36)38)33-30(39)40-20-26(37)35-18-16-34(17-19-35)25-14-8-9-15-31-25/h3-15,21,28H,16-20H2,1-2H3,(H,33,39)
• InChIKey: SXMMTHBOJDWDGR-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 81.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.76
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] N-(2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl)carbamodithioate?

The IUPAC name of [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] N-(2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl)carbamodithioate (CID 172879838) is [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] N-(2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl)carbamodithioate.

What is the SMILES notation for [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] N-(2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl)carbamodithioate?

The canonical SMILES for [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] N-(2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl)carbamodithioate is CC(C)N1C(=O)C(NC(=S)SCC(=O)N2CCN(c3ccccn3)CC2)N=C(c2ccccc2)c2ccccc21.

What is the InChIKey of [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] N-(2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl)carbamodithioate?

The InChIKey is SXMMTHBOJDWDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O2S2/c1-21(2)36-24-13-7-6-12-23(24)27(22-10-4-3-5-11-22)32-28(29(36)38)33-30(39)40-20-26(37)35-18-16-34(17-19-35)25-14-8-9-15-31-25/h3-15,21,28H,16-20H2,1-2H3,(H,33,39).

What are the key properties of [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] N-(2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl)carbamodithioate?

[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] N-(2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl)carbamodithioate has a molecular weight of 572.76 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] N-(2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl)carbamodithioate is sourced from PubChem (CID 172879838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).