N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C20H24N4O3S3 — CID 46664714

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 46664714) has the molecular formula C20H24N4O3S3 and a molecular weight of 464.64 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 46664714
• Molecular Formula: C20H24N4O3S3
• Molecular Weight: 464.64 g/mol
• Exact Mass: 464.10
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• SMILES: COc1ccc(CCNC(=O)CSc2nnc(NCCc3cccs3)s2)cc1OC
• InChI: InChI=1S/C20H24N4O3S3/c1-26-16-6-5-14(12-17(16)27-2)7-9-21-18(25)13-29-20-24-23-19(30-20)22-10-8-15-4-3-11-28-15/h3-6,11-12H,7-10,13H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: GIZDTQQZAGKCBY-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 85.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.64
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 46664714) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is COc1ccc(CCNC(=O)CSc2nnc(NCCc3cccs3)s2)cc1OC.

What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The InChIKey is GIZDTQQZAGKCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S3/c1-26-16-6-5-14(12-17(16)27-2)7-9-21-18(25)13-29-20-24-23-19(30-20)22-10-8-15-4-3-11-28-15/h3-6,11-12H,7-10,13H2,1-2H3,(H,21,25)(H,22,23).

What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 464.64 g/mol, XLogP of 3.72, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 46664714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).