N-[(2R)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide

C23H29N3O3S — CID 39969704

About N-[(2R)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide

N-[(2R)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide (PubChem CID 39969704) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is N-[(2R)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide.

Molecular Properties

• Compound Name: N-[(2R)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
• PubChem CID: 39969704
• Molecular Formula: C23H29N3O3S
• Molecular Weight: 427.57 g/mol
• Exact Mass: 427.19
• IUPAC Name: N-[(2R)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
• SMILES: CC1CCN([C@H](CNC(=O)CN2C(=O)CCOc3ccccc32)c2cccs2)CC1
• InChI: InChI=1S/C23H29N3O3S/c1-17-8-11-25(12-9-17)19(21-7-4-14-30-21)15-24-22(27)16-26-18-5-2-3-6-20(18)29-13-10-23(26)28/h2-7,14,17,19H,8-13,15-16H2,1H3,(H,24,27)/t19-/m1/s1
• InChIKey: IWCSGRZBYLHBIU-LJQANCHMSA-N
• XLogP: 3.45
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.57
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide?

The IUPAC name of N-[(2R)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide (CID 39969704) is N-[(2R)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide.

What is the SMILES notation for N-[(2R)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide?

The canonical SMILES for N-[(2R)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide is CC1CCN([C@H](CNC(=O)CN2C(=O)CCOc3ccccc32)c2cccs2)CC1.

What is the InChIKey of N-[(2R)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide?

The InChIKey is IWCSGRZBYLHBIU-LJQANCHMSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-17-8-11-25(12-9-17)19(21-7-4-14-30-21)15-24-22(27)16-26-18-5-2-3-6-20(18)29-13-10-23(26)28/h2-7,14,17,19H,8-13,15-16H2,1H3,(H,24,27)/t19-/m1/s1.

What are the key properties of N-[(2R)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide?

N-[(2R)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide has a molecular weight of 427.57 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide is sourced from PubChem (CID 39969704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).