N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide

C23H29N3O5S — CID 71826283

About N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide

N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide (PubChem CID 71826283) has the molecular formula C23H29N3O5S and a molecular weight of 459.57 g/mol. Its IUPAC name is N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide.

Molecular Properties

• Compound Name: N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide
• PubChem CID: 71826283
• Molecular Formula: C23H29N3O5S
• Molecular Weight: 459.57 g/mol
• Exact Mass: 459.18
• IUPAC Name: N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide
• SMILES: COc1c(C)c2c(c(O)c1CC=C(C)CCC(=O)Nc1nnc(C(C)(C)C)s1)C(=O)OC2
• InChI: InChI=1S/C23H29N3O5S/c1-12(8-10-16(27)24-22-26-25-21(32-22)23(3,4)5)7-9-14-18(28)17-15(11-31-20(17)29)13(2)19(14)30-6/h7,28H,8-11H2,1-6H3,(H,24,26,27)
• InChIKey: GWUWCZXJUMFZRV-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 110.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.57
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
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-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide?

The IUPAC name of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide (CID 71826283) is N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide.

What is the SMILES notation for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide?

The canonical SMILES for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide is COc1c(C)c2c(c(O)c1CC=C(C)CCC(=O)Nc1nnc(C(C)(C)C)s1)C(=O)OC2.

What is the InChIKey of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide?

The InChIKey is GWUWCZXJUMFZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5S/c1-12(8-10-16(27)24-22-26-25-21(32-22)23(3,4)5)7-9-14-18(28)17-15(11-31-20(17)29)13(2)19(14)30-6/h7,28H,8-11H2,1-6H3,(H,24,26,27).

What are the key properties of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide?

N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide has a molecular weight of 459.57 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide is sourced from PubChem (CID 71826283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).