2-benzoyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide

C21H17N3O3S — CID 90625280

About 2-benzoyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide

2-benzoyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide (PubChem CID 90625280) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is 2-benzoyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide.

Molecular Properties

• Compound Name: 2-benzoyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide
• PubChem CID: 90625280
• Molecular Formula: C21H17N3O3S
• Molecular Weight: 391.45 g/mol
• Exact Mass: 391.10
• IUPAC Name: 2-benzoyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide
• SMILES: O=C(Nc1nc2c(s1)C(=O)NCCC2)c1ccccc1C(=O)c1ccccc1
• InChI: InChI=1S/C21H17N3O3S/c25-17(13-7-2-1-3-8-13)14-9-4-5-10-15(14)19(26)24-21-23-16-11-6-12-22-20(27)18(16)28-21/h1-5,7-10H,6,11-12H2,(H,22,27)(H,23,24,26)
• InChIKey: SVOUJSHMXWBDEL-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 88.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.45
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide?

The IUPAC name of 2-benzoyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide (CID 90625280) is 2-benzoyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide.

What is the SMILES notation for 2-benzoyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide?

The canonical SMILES for 2-benzoyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide is O=C(Nc1nc2c(s1)C(=O)NCCC2)c1ccccc1C(=O)c1ccccc1.

What is the InChIKey of 2-benzoyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide?

The InChIKey is SVOUJSHMXWBDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S/c25-17(13-7-2-1-3-8-13)14-9-4-5-10-15(14)19(26)24-21-23-16-11-6-12-22-20(27)18(16)28-21/h1-5,7-10H,6,11-12H2,(H,22,27)(H,23,24,26).

What are the key properties of 2-benzoyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide?

2-benzoyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide has a molecular weight of 391.45 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzoyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide is sourced from PubChem (CID 90625280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).