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

C20H19F3N4O4S — CID 146191649

IUPAC3-[7-(1,3-thiazol-2-yl)-4-(1,1,1-trifluoro-2-hydroxypropan-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)F
InChIInChI=1S/C20H19F3N4O4S/c1-19(30,20(21,22)23)13-5-4-12(16-24-6-7-32-16)15-14(13)25-17(31-15)26-8-10-2-3-11(9-26)27(10)18(28)29/h4-7,10-11,30H,2-3,8-9H2,1H3,(H,28,29)
InChIKeyAHEZGDRBGLUTNE-UHFFFAOYSA-N
MW468.46 g/mol
LogP4.05
Rot. Bonds3

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

3-[7-(1,3-thiazol-2-yl)-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 146191649) has the molecular formula C20H19F3N4O4S and a molecular weight of 468.46 g/mol. Its IUPAC name is 3-[7-(1,3-thiazol-2-yl)-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name3-[7-(1,3-thiazol-2-yl)-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID146191649
Molecular FormulaC20H19F3N4O4S
Molecular Weight468.46 g/mol
Exact Mass468.11
IUPAC Name3-[7-(1,3-thiazol-2-yl)-4-(1,1,1-trifluoro-2-hydroxypropan-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)F
InChIInChI=1S/C20H19F3N4O4S/c1-19(30,20(21,22)23)13-5-4-12(16-24-6-7-32-16)15-14(13)25-17(31-15)26-8-10-2-3-11(9-26)27(10)18(28)29/h4-7,10-11,30H,2-3,8-9H2,1H3,(H,28,29)
InChIKeyAHEZGDRBGLUTNE-UHFFFAOYSA-N
XLogP4.05
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.46
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(1,3-thiazol-2-yl)-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of 3-[7-(1,3-thiazol-2-yl)-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (CID 146191649) is 3-[7-(1,3-thiazol-2-yl)-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for 3-[7-(1,3-thiazol-2-yl)-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for 3-[7-(1,3-thiazol-2-yl)-4-(1,1,1-trifluoro-2-hydroxypropan-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)F.
What is the InChIKey of 3-[7-(1,3-thiazol-2-yl)-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is AHEZGDRBGLUTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O4S/c1-19(30,20(21,22)23)13-5-4-12(16-24-6-7-32-16)15-14(13)25-17(31-15)26-8-10-2-3-11(9-26)27(10)18(28)29/h4-7,10-11,30H,2-3,8-9H2,1H3,(H,28,29).
What are the key properties of 3-[7-(1,3-thiazol-2-yl)-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
3-[7-(1,3-thiazol-2-yl)-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 468.46 g/mol, XLogP of 4.05, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(1,3-thiazol-2-yl)-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 146191649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).