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

C20H19N5O2S2 — CID 41008176

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

(2S)-2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide (PubChem CID 41008176) has the molecular formula C20H19N5O2S2 and a molecular weight of 425.54 g/mol. Its IUPAC name is (2S)-2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
• PubChem CID: 41008176
• Molecular Formula: C20H19N5O2S2
• Molecular Weight: 425.54 g/mol
• Exact Mass: 425.10
• IUPAC Name: (2S)-2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
• SMILES: C=CCn1c(S[C@@H](C)C(=O)Nc2nc(C)cs2)nnc1-c1cc2ccccc2o1
• InChI: InChI=1S/C20H19N5O2S2/c1-4-9-25-17(16-10-14-7-5-6-8-15(14)27-16)23-24-20(25)29-13(3)18(26)22-19-21-12(2)11-28-19/h4-8,10-11,13H,1,9H2,2-3H3,(H,21,22,26)/t13-/m0/s1
• InChIKey: PZGKCVRYQYCVBO-ZDUSSCGKSA-N
• XLogP: 4.76
• TPSA: 85.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.54
LogP ≤ 5	4.76
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 (2S)-2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide?

The IUPAC name of (2S)-2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide (CID 41008176) is (2S)-2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide.

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

The canonical SMILES for (2S)-2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide is C=CCn1c(S[C@@H](C)C(=O)Nc2nc(C)cs2)nnc1-c1cc2ccccc2o1.

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

The InChIKey is PZGKCVRYQYCVBO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H19N5O2S2/c1-4-9-25-17(16-10-14-7-5-6-8-15(14)27-16)23-24-20(25)29-13(3)18(26)22-19-21-12(2)11-28-19/h4-8,10-11,13H,1,9H2,2-3H3,(H,21,22,26)/t13-/m0/s1.

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

(2S)-2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide has a molecular weight of 425.54 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 41008176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).