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

C20H23N5OS2 — CID 17297894

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

N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 17297894) has the molecular formula C20H23N5OS2 and a molecular weight of 413.57 g/mol. Its IUPAC name is N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-[(5-propan-2-yl-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-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• PubChem CID: 17297894
• Molecular Formula: C20H23N5OS2
• Molecular Weight: 413.57 g/mol
• Exact Mass: 413.13
• IUPAC Name: N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)nnc1C(C)C
• InChI: InChI=1S/C20H23N5OS2/c1-5-10-25-18(13(2)3)23-24-20(25)28-12-17(26)22-19-21-16(11-27-19)15-8-6-14(4)7-9-15/h5-9,11,13H,1,10,12H2,2-4H3,(H,21,22,26)
• InChIKey: SCUFTMSHAJSRNI-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.57
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-propan-2-yl-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-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 17297894) is N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-[(5-propan-2-yl-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-propan-2-yl-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-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)nnc1C(C)C.

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

The InChIKey is SCUFTMSHAJSRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5OS2/c1-5-10-25-18(13(2)3)23-24-20(25)28-12-17(26)22-19-21-16(11-27-19)15-8-6-14(4)7-9-15/h5-9,11,13H,1,10,12H2,2-4H3,(H,21,22,26).

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

N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 413.57 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 17297894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).