N-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide

C22H17N3O3S3 — CID 34053444

About N-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide

N-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide (PubChem CID 34053444) has the molecular formula C22H17N3O3S3 and a molecular weight of 467.60 g/mol. Its IUPAC name is N-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide.

Molecular Properties

• Compound Name: N-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
• PubChem CID: 34053444
• Molecular Formula: C22H17N3O3S3
• Molecular Weight: 467.60 g/mol
• Exact Mass: 467.04
• IUPAC Name: N-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
• SMILES: O=C(CN1C(=O)CCOc2ccccc21)Nc1nc(-c2cccs2)c(-c2cccs2)s1
• InChI: InChI=1S/C22H17N3O3S3/c26-18(13-25-14-5-1-2-6-15(14)28-10-9-19(25)27)23-22-24-20(16-7-3-11-29-16)21(31-22)17-8-4-12-30-17/h1-8,11-12H,9-10,13H2,(H,23,24,26)
• InChIKey: QKQIUTYYSYUNAA-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.60
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide?

The IUPAC name of N-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide (CID 34053444) is N-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide.

What is the SMILES notation for N-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide?

The canonical SMILES for N-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide is O=C(CN1C(=O)CCOc2ccccc21)Nc1nc(-c2cccs2)c(-c2cccs2)s1.

What is the InChIKey of N-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide?

The InChIKey is QKQIUTYYSYUNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3S3/c26-18(13-25-14-5-1-2-6-15(14)28-10-9-19(25)27)23-22-24-20(16-7-3-11-29-16)21(31-22)17-8-4-12-30-17/h1-8,11-12H,9-10,13H2,(H,23,24,26).

What are the key properties of N-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide?

N-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide has a molecular weight of 467.60 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide is sourced from PubChem (CID 34053444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).