3-[4-(1,1-difluoro-2-hydroxypropan-2-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

C20H20F2N4O4S — CID 146191712

IUPAC3-[4-(1,1-difluoro-2-hydroxypropan-2-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCC(O)(c1ccc(-c2nccs2)c2oc(N3CC4CCC(C3)N4C(=O)O)nc12)C(F)F
InChIInChI=1S/C20H20F2N4O4S/c1-20(29,17(21)22)13-5-4-12(16-23-6-7-31-16)15-14(13)24-18(30-15)25-8-10-2-3-11(9-25)26(10)19(27)28/h4-7,10-11,17,29H,2-3,8-9H2,1H3,(H,27,28)
InChIKeyYSNPPMCDLXDQNA-UHFFFAOYSA-N
MW450.47 g/mol
LogP3.75
Rot. Bonds4

About 3-[4-(1,1-difluoro-2-hydroxypropan-2-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

3-[4-(1,1-difluoro-2-hydroxypropan-2-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 146191712) has the molecular formula C20H20F2N4O4S and a molecular weight of 450.47 g/mol. Its IUPAC name is 3-[4-(1,1-difluoro-2-hydroxypropan-2-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name3-[4-(1,1-difluoro-2-hydroxypropan-2-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID146191712
Molecular FormulaC20H20F2N4O4S
Molecular Weight450.47 g/mol
Exact Mass450.12
IUPAC Name3-[4-(1,1-difluoro-2-hydroxypropan-2-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCC(O)(c1ccc(-c2nccs2)c2oc(N3CC4CCC(C3)N4C(=O)O)nc12)C(F)F
InChIInChI=1S/C20H20F2N4O4S/c1-20(29,17(21)22)13-5-4-12(16-23-6-7-31-16)15-14(13)24-18(30-15)25-8-10-2-3-11(9-25)26(10)19(27)28/h4-7,10-11,17,29H,2-3,8-9H2,1H3,(H,27,28)
InChIKeyYSNPPMCDLXDQNA-UHFFFAOYSA-N
XLogP3.75
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[4-(1,1-difluoro-2-hydroxypropan-2-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,1-difluoro-2-hydroxypropan-2-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of 3-[4-(1,1-difluoro-2-hydroxypropan-2-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (CID 146191712) is 3-[4-(1,1-difluoro-2-hydroxypropan-2-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for 3-[4-(1,1-difluoro-2-hydroxypropan-2-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for 3-[4-(1,1-difluoro-2-hydroxypropan-2-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is CC(O)(c1ccc(-c2nccs2)c2oc(N3CC4CCC(C3)N4C(=O)O)nc12)C(F)F.
What is the InChIKey of 3-[4-(1,1-difluoro-2-hydroxypropan-2-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is YSNPPMCDLXDQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O4S/c1-20(29,17(21)22)13-5-4-12(16-23-6-7-31-16)15-14(13)24-18(30-15)25-8-10-2-3-11(9-25)26(10)19(27)28/h4-7,10-11,17,29H,2-3,8-9H2,1H3,(H,27,28).
What are the key properties of 3-[4-(1,1-difluoro-2-hydroxypropan-2-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
3-[4-(1,1-difluoro-2-hydroxypropan-2-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 450.47 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,1-difluoro-2-hydroxypropan-2-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 146191712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).