3-[7-(4-methyl-1,3-thiazol-2-yl)-4-phenylmethoxy-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid

C24H22N4O4S — CID 146192051

About 3-[7-(4-methyl-1,3-thiazol-2-yl)-4-phenylmethoxy-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid

3-[7-(4-methyl-1,3-thiazol-2-yl)-4-phenylmethoxy-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid (PubChem CID 146192051) has the molecular formula C24H22N4O4S and a molecular weight of 462.53 g/mol. Its IUPAC name is 3-[7-(4-methyl-1,3-thiazol-2-yl)-4-phenylmethoxy-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid.

Molecular Properties

• Compound Name: 3-[7-(4-methyl-1,3-thiazol-2-yl)-4-phenylmethoxy-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid
• PubChem CID: 146192051
• Molecular Formula: C24H22N4O4S
• Molecular Weight: 462.53 g/mol
• Exact Mass: 462.14
• IUPAC Name: 3-[7-(4-methyl-1,3-thiazol-2-yl)-4-phenylmethoxy-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid
• SMILES: Cc1csc(-c2ccc(OCc3ccccc3)c3nc(N4CC5CC(C4)N5C(=O)O)oc23)n1
• InChI: InChI=1S/C24H22N4O4S/c1-14-13-33-22(25-14)18-7-8-19(31-12-15-5-3-2-4-6-15)20-21(18)32-23(26-20)27-10-16-9-17(11-27)28(16)24(29)30/h2-8,13,16-17H,9-12H2,1H3,(H,29,30)
• InChIKey: XOVFONZDLUOEJB-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 91.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.53
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[7-(4-methyl-1,3-thiazol-2-yl)-4-phenylmethoxy-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid?

The IUPAC name of 3-[7-(4-methyl-1,3-thiazol-2-yl)-4-phenylmethoxy-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid (CID 146192051) is 3-[7-(4-methyl-1,3-thiazol-2-yl)-4-phenylmethoxy-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid.

What is the SMILES notation for 3-[7-(4-methyl-1,3-thiazol-2-yl)-4-phenylmethoxy-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid?

The canonical SMILES for 3-[7-(4-methyl-1,3-thiazol-2-yl)-4-phenylmethoxy-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid is Cc1csc(-c2ccc(OCc3ccccc3)c3nc(N4CC5CC(C4)N5C(=O)O)oc23)n1.

What is the InChIKey of 3-[7-(4-methyl-1,3-thiazol-2-yl)-4-phenylmethoxy-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid?

The InChIKey is XOVFONZDLUOEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4S/c1-14-13-33-22(25-14)18-7-8-19(31-12-15-5-3-2-4-6-15)20-21(18)32-23(26-20)27-10-16-9-17(11-27)28(16)24(29)30/h2-8,13,16-17H,9-12H2,1H3,(H,29,30).

What are the key properties of 3-[7-(4-methyl-1,3-thiazol-2-yl)-4-phenylmethoxy-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid?

3-[7-(4-methyl-1,3-thiazol-2-yl)-4-phenylmethoxy-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid has a molecular weight of 462.53 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-(4-methyl-1,3-thiazol-2-yl)-4-phenylmethoxy-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid is sourced from PubChem (CID 146192051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).