2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(pyridin-2-ylmethyl)acetamide

C18H19N3O2S — CID 42537246

About 2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(pyridin-2-ylmethyl)acetamide

2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 42537246) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(pyridin-2-ylmethyl)acetamide
• PubChem CID: 42537246
• Molecular Formula: C18H19N3O2S
• Molecular Weight: 341.44 g/mol
• Exact Mass: 341.12
• IUPAC Name: 2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(pyridin-2-ylmethyl)acetamide
• SMILES: O=C(CS[C@@H]1CCc2ccccc2NC1=O)NCc1ccccn1
• InChI: InChI=1S/C18H19N3O2S/c22-17(20-11-14-6-3-4-10-19-14)12-24-16-9-8-13-5-1-2-7-15(13)21-18(16)23/h1-7,10,16H,8-9,11-12H2,(H,20,22)(H,21,23)/t16-/m1/s1
• InChIKey: DXWYQWDDRFASRG-MRXNPFEDSA-N
• XLogP: 2.38
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	341.44
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(pyridin-2-ylmethyl)acetamide (CID 42537246) is 2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(pyridin-2-ylmethyl)acetamide.

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

The canonical SMILES for 2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(pyridin-2-ylmethyl)acetamide is O=C(CS[C@@H]1CCc2ccccc2NC1=O)NCc1ccccn1.

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

The InChIKey is DXWYQWDDRFASRG-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H19N3O2S/c22-17(20-11-14-6-3-4-10-19-14)12-24-16-9-8-13-5-1-2-7-15(13)21-18(16)23/h1-7,10,16H,8-9,11-12H2,(H,20,22)(H,21,23)/t16-/m1/s1.

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

2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 341.44 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 42537246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).