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

C19H20N4O5S — CID 146191934

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

3-[4-(2-hydroxypropoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid (PubChem CID 146191934) has the molecular formula C19H20N4O5S and a molecular weight of 416.46 g/mol. Its IUPAC name is 3-[4-(2-hydroxypropoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid.

Molecular Properties

• Compound Name: 3-[4-(2-hydroxypropoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid
• PubChem CID: 146191934
• Molecular Formula: C19H20N4O5S
• Molecular Weight: 416.46 g/mol
• Exact Mass: 416.12
• IUPAC Name: 3-[4-(2-hydroxypropoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid
• SMILES: CC(O)COc1ccc(-c2nccs2)c2oc(N3CC4CC(C3)N4C(=O)O)nc12
• InChI: InChI=1S/C19H20N4O5S/c1-10(24)9-27-14-3-2-13(17-20-4-5-29-17)16-15(14)21-18(28-16)22-7-11-6-12(8-22)23(11)19(25)26/h2-5,10-12,24H,6-9H2,1H3,(H,25,26)
• InChIKey: JZXCKPQMCLWUDP-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 112.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.46
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[4-(2-hydroxypropoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid (CID 146191934) is 3-[4-(2-hydroxypropoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid.

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

The canonical SMILES for 3-[4-(2-hydroxypropoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid is CC(O)COc1ccc(-c2nccs2)c2oc(N3CC4CC(C3)N4C(=O)O)nc12.

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

The InChIKey is JZXCKPQMCLWUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O5S/c1-10(24)9-27-14-3-2-13(17-20-4-5-29-17)16-15(14)21-18(28-16)22-7-11-6-12(8-22)23(11)19(25)26/h2-5,10-12,24H,6-9H2,1H3,(H,25,26).

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

3-[4-(2-hydroxypropoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid has a molecular weight of 416.46 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(2-hydroxypropoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid is sourced from PubChem (CID 146191934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).