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

C24H23N5O2S2 — CID 21378147

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

N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 21378147) has the molecular formula C24H23N5O2S2 and a molecular weight of 477.62 g/mol. Its IUPAC name is N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 21378147
• Molecular Formula: C24H23N5O2S2
• Molecular Weight: 477.62 g/mol
• Exact Mass: 477.13
• IUPAC Name: N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1nc(-c2ccccc2)c(C)s1
• InChI: InChI=1S/C24H23N5O2S2/c1-3-14-29-20(15-31-19-12-8-5-9-13-19)27-28-24(29)32-16-21(30)25-23-26-22(17(2)33-23)18-10-6-4-7-11-18/h3-13H,1,14-16H2,2H3,(H,25,26,30)
• InChIKey: PKJKOQOHOZXOBW-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.62
LogP ≤ 5	5.21
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 N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 21378147) is N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1nc(-c2ccccc2)c(C)s1.

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

The InChIKey is PKJKOQOHOZXOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2S2/c1-3-14-29-20(15-31-19-12-8-5-9-13-19)27-28-24(29)32-16-21(30)25-23-26-22(17(2)33-23)18-10-6-4-7-11-18/h3-13H,1,14-16H2,2H3,(H,25,26,30).

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

N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 477.62 g/mol, XLogP of 5.21, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 21378147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).