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

C27H29N5O2S2 — CID 17264131

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

N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-[[5-[4-(2-methylpropoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 17264131) has the molecular formula C27H29N5O2S2 and a molecular weight of 519.70 g/mol. Its IUPAC name is N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-[[5-[4-(2-methylpropoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-[[5-[4-(2-methylpropoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 17264131
• Molecular Formula: C27H29N5O2S2
• Molecular Weight: 519.70 g/mol
• Exact Mass: 519.18
• IUPAC Name: N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-[[5-[4-(2-methylpropoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)nnc1-c1ccc(OCC(C)C)cc1
• InChI: InChI=1S/C27H29N5O2S2/c1-5-14-32-25(21-10-12-22(13-11-21)34-15-18(2)3)30-31-27(32)36-17-24(33)29-26-28-23(16-35-26)20-8-6-19(4)7-9-20/h5-13,16,18H,1,14-15,17H2,2-4H3,(H,28,29,33)
• InChIKey: FDEITVWUNXPKIE-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.70
LogP ≤ 5	6.33
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-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-[[5-[4-(2-methylpropoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-[[5-[4-(2-methylpropoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 17264131) is N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-[[5-[4-(2-methylpropoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-[[5-[4-(2-methylpropoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)nnc1-c1ccc(OCC(C)C)cc1.

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

The InChIKey is FDEITVWUNXPKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2S2/c1-5-14-32-25(21-10-12-22(13-11-21)34-15-18(2)3)30-31-27(32)36-17-24(33)29-26-28-23(16-35-26)20-8-6-19(4)7-9-20/h5-13,16,18H,1,14-15,17H2,2-4H3,(H,28,29,33).

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

N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-[[5-[4-(2-methylpropoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 519.70 g/mol, XLogP of 6.33, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-[[5-[4-(2-methylpropoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 17264131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).