2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbaldehyde;[3-(methylamino)-1H-1,2,4-triazol-5-yl]-morpholin-4-ylmethanone

C20H22N6O4S — CID 145234814

About 2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbaldehyde;[3-(methylamino)-1H-1,2,4-triazol-5-yl]-morpholin-4-ylmethanone

2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbaldehyde;[3-(methylamino)-1H-1,2,4-triazol-5-yl]-morpholin-4-ylmethanone (PubChem CID 145234814) has the molecular formula C20H22N6O4S and a molecular weight of 442.50 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbaldehyde;[3-(methylamino)-1H-1,2,4-triazol-5-yl]-morpholin-4-ylmethanone.

Molecular Properties

• Compound Name: 2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbaldehyde;[3-(methylamino)-1H-1,2,4-triazol-5-yl]-morpholin-4-ylmethanone
• PubChem CID: 145234814
• Molecular Formula: C20H22N6O4S
• Molecular Weight: 442.50 g/mol
• Exact Mass: 442.14
• IUPAC Name: 2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbaldehyde;[3-(methylamino)-1H-1,2,4-triazol-5-yl]-morpholin-4-ylmethanone
• SMILES: CNc1n[nH]c(C(=O)N2CCOCC2)n1.O=Cc1csc(-c2ccc3c(c2)CCO3)n1
• InChI: InChI=1S/C12H9NO2S.C8H13N5O2/c14-6-10-7-16-12(13-10)9-1-2-11-8(5-9)3-4-15-11;1-9-8-10-6(11-12-8)7(14)13-2-4-15-5-3-13/h1-2,5-7H,3-4H2;2-5H2,1H3,(H2,9,10,11,12)
• InChIKey: OYYLEBHFDZARRV-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 122.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.50
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbaldehyde;[3-(methylamino)-1H-1,2,4-triazol-5-yl]-morpholin-4-ylmethanone (CID 145234814) is 2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbaldehyde;[3-(methylamino)-1H-1,2,4-triazol-5-yl]-morpholin-4-ylmethanone.

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

The canonical SMILES for 2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbaldehyde;[3-(methylamino)-1H-1,2,4-triazol-5-yl]-morpholin-4-ylmethanone is CNc1n[nH]c(C(=O)N2CCOCC2)n1.O=Cc1csc(-c2ccc3c(c2)CCO3)n1.

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

The InChIKey is OYYLEBHFDZARRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO2S.C8H13N5O2/c14-6-10-7-16-12(13-10)9-1-2-11-8(5-9)3-4-15-11;1-9-8-10-6(11-12-8)7(14)13-2-4-15-5-3-13/h1-2,5-7H,3-4H2;2-5H2,1H3,(H2,9,10,11,12).

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

2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbaldehyde;[3-(methylamino)-1H-1,2,4-triazol-5-yl]-morpholin-4-ylmethanone has a molecular weight of 442.50 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbaldehyde;[3-(methylamino)-1H-1,2,4-triazol-5-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 145234814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).