N-(5-benzyl-1,3-thiazol-2-yl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide

C21H20N2O2S3 — CID 16559087

About N-(5-benzyl-1,3-thiazol-2-yl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide

N-(5-benzyl-1,3-thiazol-2-yl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide (PubChem CID 16559087) has the molecular formula C21H20N2O2S3 and a molecular weight of 428.60 g/mol. Its IUPAC name is N-(5-benzyl-1,3-thiazol-2-yl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(5-benzyl-1,3-thiazol-2-yl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide
• PubChem CID: 16559087
• Molecular Formula: C21H20N2O2S3
• Molecular Weight: 428.60 g/mol
• Exact Mass: 428.07
• IUPAC Name: N-(5-benzyl-1,3-thiazol-2-yl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide
• SMILES: O=C(COc1ccc(C2SCCS2)cc1)Nc1ncc(Cc2ccccc2)s1
• InChI: InChI=1S/C21H20N2O2S3/c24-19(14-25-17-8-6-16(7-9-17)20-26-10-11-27-20)23-21-22-13-18(28-21)12-15-4-2-1-3-5-15/h1-9,13,20H,10-12,14H2,(H,22,23,24)
• InChIKey: BTXVABGONLLNOH-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.60
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(5-benzyl-1,3-thiazol-2-yl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide?

The IUPAC name of N-(5-benzyl-1,3-thiazol-2-yl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide (CID 16559087) is N-(5-benzyl-1,3-thiazol-2-yl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide.

What is the SMILES notation for N-(5-benzyl-1,3-thiazol-2-yl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide?

The canonical SMILES for N-(5-benzyl-1,3-thiazol-2-yl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide is O=C(COc1ccc(C2SCCS2)cc1)Nc1ncc(Cc2ccccc2)s1.

What is the InChIKey of N-(5-benzyl-1,3-thiazol-2-yl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide?

The InChIKey is BTXVABGONLLNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2S3/c24-19(14-25-17-8-6-16(7-9-17)20-26-10-11-27-20)23-21-22-13-18(28-21)12-15-4-2-1-3-5-15/h1-9,13,20H,10-12,14H2,(H,22,23,24).

What are the key properties of N-(5-benzyl-1,3-thiazol-2-yl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide?

N-(5-benzyl-1,3-thiazol-2-yl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide has a molecular weight of 428.60 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-benzyl-1,3-thiazol-2-yl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide is sourced from PubChem (CID 16559087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).