3-tert-butyl-N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1,2,4-thiadiazol-5-amine

C17H23N3O2S — CID 133495000

About 3-tert-butyl-N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1,2,4-thiadiazol-5-amine

3-tert-butyl-N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1,2,4-thiadiazol-5-amine (PubChem CID 133495000) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is 3-tert-butyl-N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

• Compound Name: 3-tert-butyl-N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1,2,4-thiadiazol-5-amine
• PubChem CID: 133495000
• Molecular Formula: C17H23N3O2S
• Molecular Weight: 333.46 g/mol
• Exact Mass: 333.15
• IUPAC Name: 3-tert-butyl-N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1,2,4-thiadiazol-5-amine
• SMILES: COc1cc2c(cc1CNc1nc(C(C)(C)C)ns1)OC(C)C2
• InChI: InChI=1S/C17H23N3O2S/c1-10-6-11-7-13(21-5)12(8-14(11)22-10)9-18-16-19-15(20-23-16)17(2,3)4/h7-8,10H,6,9H2,1-5H3,(H,18,19,20)
• InChIKey: ZKPOFQSIORHXLB-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 56.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	333.46
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1,2,4-thiadiazol-5-amine?

The IUPAC name of 3-tert-butyl-N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1,2,4-thiadiazol-5-amine (CID 133495000) is 3-tert-butyl-N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1,2,4-thiadiazol-5-amine.

What is the SMILES notation for 3-tert-butyl-N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1,2,4-thiadiazol-5-amine?

The canonical SMILES for 3-tert-butyl-N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1,2,4-thiadiazol-5-amine is COc1cc2c(cc1CNc1nc(C(C)(C)C)ns1)OC(C)C2.

What is the InChIKey of 3-tert-butyl-N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1,2,4-thiadiazol-5-amine?

The InChIKey is ZKPOFQSIORHXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-10-6-11-7-13(21-5)12(8-14(11)22-10)9-18-16-19-15(20-23-16)17(2,3)4/h7-8,10H,6,9H2,1-5H3,(H,18,19,20).

What are the key properties of 3-tert-butyl-N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1,2,4-thiadiazol-5-amine?

3-tert-butyl-N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1,2,4-thiadiazol-5-amine has a molecular weight of 333.46 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 133495000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).