(3R)-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one

C21H24N4O2S — CID 42580748

About (3R)-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one

(3R)-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 42580748) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is (3R)-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

• Compound Name: (3R)-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
• PubChem CID: 42580748
• Molecular Formula: C21H24N4O2S
• Molecular Weight: 396.52 g/mol
• Exact Mass: 396.16
• IUPAC Name: (3R)-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
• SMILES: O=C1Nc2ccccc2CC[C@H]1SCC(=O)N1CCN(c2ccccn2)CC1
• InChI: InChI=1S/C21H24N4O2S/c26-20(25-13-11-24(12-14-25)19-7-3-4-10-22-19)15-28-18-9-8-16-5-1-2-6-17(16)23-21(18)27/h1-7,10,18H,8-9,11-15H2,(H,23,27)/t18-/m1/s1
• InChIKey: AUNJNCZVMZVMNZ-GOSISDBHSA-N
• XLogP: 2.42
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.52
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?

The IUPAC name of (3R)-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 42580748) is (3R)-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one.

What is the SMILES notation for (3R)-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?

The canonical SMILES for (3R)-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one is O=C1Nc2ccccc2CC[C@H]1SCC(=O)N1CCN(c2ccccn2)CC1.

What is the InChIKey of (3R)-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?

The InChIKey is AUNJNCZVMZVMNZ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H24N4O2S/c26-20(25-13-11-24(12-14-25)19-7-3-4-10-22-19)15-28-18-9-8-16-5-1-2-6-17(16)23-21(18)27/h1-7,10,18H,8-9,11-15H2,(H,23,27)/t18-/m1/s1.

What are the key properties of (3R)-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?

(3R)-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 396.52 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 42580748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).