2-[[5-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide

C20H23N5O2S2 — CID 6495743

About 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide

2-[[5-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 6495743) has the molecular formula C20H23N5O2S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

• Compound Name: 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
• PubChem CID: 6495743
• Molecular Formula: C20H23N5O2S2
• Molecular Weight: 429.57 g/mol
• Exact Mass: 429.13
• IUPAC Name: 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
• SMILES: C=CCn1c(COc2c(C)cccc2C)nnc1SC(C)C(=O)Nc1nccs1
• InChI: InChI=1S/C20H23N5O2S2/c1-5-10-25-16(12-27-17-13(2)7-6-8-14(17)3)23-24-20(25)29-15(4)18(26)22-19-21-9-11-28-19/h5-9,11,15H,1,10,12H2,2-4H3,(H,21,22,26)
• InChIKey: RRVJCPRCIGZFJR-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.57
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?

The IUPAC name of 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide (CID 6495743) is 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide.

What is the SMILES notation for 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?

The canonical SMILES for 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide is C=CCn1c(COc2c(C)cccc2C)nnc1SC(C)C(=O)Nc1nccs1.

What is the InChIKey of 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?

The InChIKey is RRVJCPRCIGZFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S2/c1-5-10-25-16(12-27-17-13(2)7-6-8-14(17)3)23-24-20(25)29-15(4)18(26)22-19-21-9-11-28-19/h5-9,11,15H,1,10,12H2,2-4H3,(H,21,22,26).

What are the key properties of 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?

2-[[5-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 429.57 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 6495743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).