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

C20H20N4O5S — CID 146192433

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

3-[4-[(3S)-oxolan-3-yl]oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid (PubChem CID 146192433) has the molecular formula C20H20N4O5S and a molecular weight of 428.47 g/mol. Its IUPAC name is 3-[4-[(3S)-oxolan-3-yl]oxy-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-[(3S)-oxolan-3-yl]oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid
• PubChem CID: 146192433
• Molecular Formula: C20H20N4O5S
• Molecular Weight: 428.47 g/mol
• Exact Mass: 428.12
• IUPAC Name: 3-[4-[(3S)-oxolan-3-yl]oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid
• SMILES: O=C(O)N1C2CC1CN(c1nc3c(O[C@H]4CCOC4)ccc(-c4nccs4)c3o1)C2
• InChI: InChI=1S/C20H20N4O5S/c25-20(26)24-11-7-12(24)9-23(8-11)19-22-16-15(28-13-3-5-27-10-13)2-1-14(17(16)29-19)18-21-4-6-30-18/h1-2,4,6,11-13H,3,5,7-10H2,(H,25,26)/t11?,12?,13-/m0/s1
• InChIKey: GCOSUMJRRRSAGC-BPCQOVAHSA-N
• XLogP: 3.06
• TPSA: 101.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.47
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3S)-oxolan-3-yl]oxy-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-[(3S)-oxolan-3-yl]oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid (CID 146192433) is 3-[4-[(3S)-oxolan-3-yl]oxy-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-[(3S)-oxolan-3-yl]oxy-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-[(3S)-oxolan-3-yl]oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid is O=C(O)N1C2CC1CN(c1nc3c(O[C@H]4CCOC4)ccc(-c4nccs4)c3o1)C2.

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

The InChIKey is GCOSUMJRRRSAGC-BPCQOVAHSA-N. The full InChI is InChI=1S/C20H20N4O5S/c25-20(26)24-11-7-12(24)9-23(8-11)19-22-16-15(28-13-3-5-27-10-13)2-1-14(17(16)29-19)18-21-4-6-30-18/h1-2,4,6,11-13H,3,5,7-10H2,(H,25,26)/t11?,12?,13-/m0/s1.

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

3-[4-[(3S)-oxolan-3-yl]oxy-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 428.47 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(3S)-oxolan-3-yl]oxy-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 146192433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).