N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide

C20H19N3O4S3 — CID 55373039

About N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide

N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide (PubChem CID 55373039) has the molecular formula C20H19N3O4S3 and a molecular weight of 461.59 g/mol. Its IUPAC name is N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide.

Molecular Properties

• Compound Name: N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
• PubChem CID: 55373039
• Molecular Formula: C20H19N3O4S3
• Molecular Weight: 461.59 g/mol
• Exact Mass: 461.05
• IUPAC Name: N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
• SMILES: CC(=O)NCc1ccc(-c2csc(NC(=O)CSc3ccc4c(c3)OCCO4)n2)s1
• InChI: InChI=1S/C20H19N3O4S3/c1-12(24)21-9-14-3-5-18(30-14)15-10-29-20(22-15)23-19(25)11-28-13-2-4-16-17(8-13)27-7-6-26-16/h2-5,8,10H,6-7,9,11H2,1H3,(H,21,24)(H,22,23,25)
• InChIKey: ZMBSFSIHYMBRQT-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 89.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.59
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide?

The IUPAC name of N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide (CID 55373039) is N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide.

What is the SMILES notation for N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide?

The canonical SMILES for N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide is CC(=O)NCc1ccc(-c2csc(NC(=O)CSc3ccc4c(c3)OCCO4)n2)s1.

What is the InChIKey of N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide?

The InChIKey is ZMBSFSIHYMBRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S3/c1-12(24)21-9-14-3-5-18(30-14)15-10-29-20(22-15)23-19(25)11-28-13-2-4-16-17(8-13)27-7-6-26-16/h2-5,8,10H,6-7,9,11H2,1H3,(H,21,24)(H,22,23,25).

What are the key properties of N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide?

N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide has a molecular weight of 461.59 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide is sourced from PubChem (CID 55373039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).