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

C22H26N6O3S2 — CID 3550705

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

2-(4-methoxyphenyl)-N-[1-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]acetamide (PubChem CID 3550705) has the molecular formula C22H26N6O3S2 and a molecular weight of 486.62 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-N-[1-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-methoxyphenyl)-N-[1-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]acetamide
• PubChem CID: 3550705
• Molecular Formula: C22H26N6O3S2
• Molecular Weight: 486.62 g/mol
• Exact Mass: 486.15
• IUPAC Name: 2-(4-methoxyphenyl)-N-[1-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1C(C)NC(=O)Cc1ccc(OC)cc1
• InChI: InChI=1S/C22H26N6O3S2/c1-5-10-28-20(15(3)24-18(29)11-16-6-8-17(31-4)9-7-16)26-27-22(28)33-13-19(30)25-21-23-14(2)12-32-21/h5-9,12,15H,1,10-11,13H2,2-4H3,(H,24,29)(H,23,25,30)
• InChIKey: YGQBQBCJXQLTSD-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 111.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.62
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(4-methoxyphenyl)-N-[1-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]acetamide (CID 3550705) is 2-(4-methoxyphenyl)-N-[1-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]acetamide.

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

The canonical SMILES for 2-(4-methoxyphenyl)-N-[1-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]acetamide is C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1C(C)NC(=O)Cc1ccc(OC)cc1.

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

The InChIKey is YGQBQBCJXQLTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3S2/c1-5-10-28-20(15(3)24-18(29)11-16-6-8-17(31-4)9-7-16)26-27-22(28)33-13-19(30)25-21-23-14(2)12-32-21/h5-9,12,15H,1,10-11,13H2,2-4H3,(H,24,29)(H,23,25,30).

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

2-(4-methoxyphenyl)-N-[1-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]acetamide has a molecular weight of 486.62 g/mol, XLogP of 3.39, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methoxyphenyl)-N-[1-[5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]acetamide is sourced from PubChem (CID 3550705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).