[3-[2-(2,3-dihydro-1-benzofuran-5-yl)-2H-1,3-thiazol-3-yl]-1H-1,2,4-triazol-5-yl]-morpholin-4-ylmethanone

C₁₈H₁₉N₅O₃S — CID 141437777

About [3-[2-(2,3-dihydro-1-benzofuran-5-yl)-2H-1,3-thiazol-3-yl]-1H-1,2,4-triazol-5-yl]-morpholin-4-ylmethanone

[3-[2-(2,3-dihydro-1-benzofuran-5-yl)-2H-1,3-thiazol-3-yl]-1H-1,2,4-triazol-5-yl]-morpholin-4-ylmethanone (PubChem CID 141437777) has the molecular formula C₁₈H₁₉N₅O₃S and a molecular weight of 385.45 g/mol. Its IUPAC name is [3-[2-(2,3-dihydro-1-benzofuran-5-yl)-2H-1,3-thiazol-3-yl]-1H-1,2,4-triazol-5-yl]-morpholin-4-ylmethanone.

Molecular Properties

• Compound Name: [3-[2-(2,3-dihydro-1-benzofuran-5-yl)-2H-1,3-thiazol-3-yl]-1H-1,2,4-triazol-5-yl]-morpholin-4-ylmethanone
• PubChem CID: 141437777
• Molecular Formula: C₁₈H₁₉N₅O₃S
• Molecular Weight: 385.45 g/mol
• Exact Mass: 385.12
• IUPAC Name: [3-[2-(2,3-dihydro-1-benzofuran-5-yl)-2H-1,3-thiazol-3-yl]-1H-1,2,4-triazol-5-yl]-morpholin-4-ylmethanone
• SMILES: O=C(c1nc(N2C=CSC2c2ccc3c(c2)CCO3)n[nH]1)N1CCOCC1
• InChI: InChI=1S/C18H19N5O3S/c24-16(22-4-8-25-9-5-22)15-19-18(21-20-15)23-6-10-27-17(23)13-1-2-14-12(11-13)3-7-26-14/h1-2,6,10-11,17H,3-5,7-9H2,(H,19,20,21)
• InChIKey: UKQTVCPAZFOOAC-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 83.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.45
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-[2-(2,3-dihydro-1-benzofuran-5-yl)-2H-1,3-thiazol-3-yl]-1H-1,2,4-triazol-5-yl]-morpholin-4-ylmethanone?

The IUPAC name of [3-[2-(2,3-dihydro-1-benzofuran-5-yl)-2H-1,3-thiazol-3-yl]-1H-1,2,4-triazol-5-yl]-morpholin-4-ylmethanone (CID 141437777) is [3-[2-(2,3-dihydro-1-benzofuran-5-yl)-2H-1,3-thiazol-3-yl]-1H-1,2,4-triazol-5-yl]-morpholin-4-ylmethanone.

What is the SMILES notation for [3-[2-(2,3-dihydro-1-benzofuran-5-yl)-2H-1,3-thiazol-3-yl]-1H-1,2,4-triazol-5-yl]-morpholin-4-ylmethanone?

The canonical SMILES for [3-[2-(2,3-dihydro-1-benzofuran-5-yl)-2H-1,3-thiazol-3-yl]-1H-1,2,4-triazol-5-yl]-morpholin-4-ylmethanone is O=C(c1nc(N2C=CSC2c2ccc3c(c2)CCO3)n[nH]1)N1CCOCC1.

What is the InChIKey of [3-[2-(2,3-dihydro-1-benzofuran-5-yl)-2H-1,3-thiazol-3-yl]-1H-1,2,4-triazol-5-yl]-morpholin-4-ylmethanone?

The InChIKey is UKQTVCPAZFOOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3S/c24-16(22-4-8-25-9-5-22)15-19-18(21-20-15)23-6-10-27-17(23)13-1-2-14-12(11-13)3-7-26-14/h1-2,6,10-11,17H,3-5,7-9H2,(H,19,20,21).

What are the key properties of [3-[2-(2,3-dihydro-1-benzofuran-5-yl)-2H-1,3-thiazol-3-yl]-1H-1,2,4-triazol-5-yl]-morpholin-4-ylmethanone?

[3-[2-(2,3-dihydro-1-benzofuran-5-yl)-2H-1,3-thiazol-3-yl]-1H-1,2,4-triazol-5-yl]-morpholin-4-ylmethanone has a molecular weight of 385.45 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-(2,3-dihydro-1-benzofuran-5-yl)-2H-1,3-thiazol-3-yl]-1H-1,2,4-triazol-5-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 141437777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 141437777 — identifiers, structure, computed properties (public domain)

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