2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

C21H26N6O3S2 — CID 4179045

About 2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (PubChem CID 4179045) has the molecular formula C21H26N6O3S2 and a molecular weight of 474.61 g/mol. Its IUPAC name is 2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
• PubChem CID: 4179045
• Molecular Formula: C21H26N6O3S2
• Molecular Weight: 474.61 g/mol
• Exact Mass: 474.15
• IUPAC Name: 2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
• SMILES: C=CCn1c(Cc2csc(N)n2)nnc1SCC(=O)NCCc1ccc(OC)c(OC)c1
• InChI: InChI=1S/C21H26N6O3S2/c1-4-9-27-18(11-15-12-31-20(22)24-15)25-26-21(27)32-13-19(28)23-8-7-14-5-6-16(29-2)17(10-14)30-3/h4-6,10,12H,1,7-9,11,13H2,2-3H3,(H2,22,24)(H,23,28)
• InChIKey: METMHXKLVPDDLD-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 117.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.61
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?

The IUPAC name of 2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (CID 4179045) is 2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.

What is the SMILES notation for 2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?

The canonical SMILES for 2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is C=CCn1c(Cc2csc(N)n2)nnc1SCC(=O)NCCc1ccc(OC)c(OC)c1.

What is the InChIKey of 2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?

The InChIKey is METMHXKLVPDDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3S2/c1-4-9-27-18(11-15-12-31-20(22)24-15)25-26-21(27)32-13-19(28)23-8-7-14-5-6-16(29-2)17(10-14)30-3/h4-6,10,12H,1,7-9,11,13H2,2-3H3,(H2,22,24)(H,23,28).

What are the key properties of 2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?

2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide has a molecular weight of 474.61 g/mol, XLogP of 2.56, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 4179045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).