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

C20H20F2N4O5S — CID 146191985

IUPAC3-[4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-(1,3-thiazol-4-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid
SMILESCC(C)(O)C(F)(F)Oc1ccc(-c2cscn2)c2oc(N3CC4CC(C3)N4C(=O)O)nc12
InChIInChI=1S/C20H20F2N4O5S/c1-19(2,29)20(21,22)31-14-4-3-12(13-8-32-9-23-13)16-15(14)24-17(30-16)25-6-10-5-11(7-25)26(10)18(27)28/h3-4,8-11,29H,5-7H2,1-2H3,(H,27,28)
InChIKeyWPWXKGWBHNDDMU-UHFFFAOYSA-N
MW466.47 g/mol
LogP3.63
Rot. Bonds5

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

3-[4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-(1,3-thiazol-4-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid (PubChem CID 146191985) has the molecular formula C20H20F2N4O5S and a molecular weight of 466.47 g/mol. Its IUPAC name is 3-[4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-(1,3-thiazol-4-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid.

Molecular Properties

Compound Name3-[4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-(1,3-thiazol-4-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid
PubChem CID146191985
Molecular FormulaC20H20F2N4O5S
Molecular Weight466.47 g/mol
Exact Mass466.11
IUPAC Name3-[4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-(1,3-thiazol-4-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid
SMILESCC(C)(O)C(F)(F)Oc1ccc(-c2cscn2)c2oc(N3CC4CC(C3)N4C(=O)O)nc12
InChIInChI=1S/C20H20F2N4O5S/c1-19(2,29)20(21,22)31-14-4-3-12(13-8-32-9-23-13)16-15(14)24-17(30-16)25-6-10-5-11(7-25)26(10)18(27)28/h3-4,8-11,29H,5-7H2,1-2H3,(H,27,28)
InChIKeyWPWXKGWBHNDDMU-UHFFFAOYSA-N
XLogP3.63
TPSA112.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.47
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-(1,3-thiazol-4-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-(1,3-thiazol-4-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid?
The IUPAC name of 3-[4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-(1,3-thiazol-4-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid (CID 146191985) is 3-[4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-(1,3-thiazol-4-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid.
What is the SMILES notation for 3-[4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-(1,3-thiazol-4-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid?
The canonical SMILES for 3-[4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-(1,3-thiazol-4-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid is CC(C)(O)C(F)(F)Oc1ccc(-c2cscn2)c2oc(N3CC4CC(C3)N4C(=O)O)nc12.
What is the InChIKey of 3-[4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-(1,3-thiazol-4-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid?
The InChIKey is WPWXKGWBHNDDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O5S/c1-19(2,29)20(21,22)31-14-4-3-12(13-8-32-9-23-13)16-15(14)24-17(30-16)25-6-10-5-11(7-25)26(10)18(27)28/h3-4,8-11,29H,5-7H2,1-2H3,(H,27,28).
What are the key properties of 3-[4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-(1,3-thiazol-4-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid?
3-[4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-(1,3-thiazol-4-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid has a molecular weight of 466.47 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-7-(1,3-thiazol-4-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid is sourced from PubChem (CID 146191985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).