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

C20H18F3N5O5S — CID 146191672

IUPAC3-[4-[1-(2-amino-2-oxoethoxy)-2,2,2-trifluoroethyl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid
SMILESNC(=O)COC(c1ccc(-c2nccs2)c2oc(N3CC4CC(C3)N4C(=O)O)nc12)C(F)(F)F
InChIInChI=1S/C20H18F3N5O5S/c21-20(22,23)16(32-8-13(24)29)11-1-2-12(17-25-3-4-34-17)15-14(11)26-18(33-15)27-6-9-5-10(7-27)28(9)19(30)31/h1-4,9-10,16H,5-8H2,(H2,24,29)(H,30,31)
InChIKeyAUQNHZCCBAFZOP-UHFFFAOYSA-N
MW497.46 g/mol
LogP3.00
Rot. Bonds6

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

3-[4-[1-(2-amino-2-oxoethoxy)-2,2,2-trifluoroethyl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid (PubChem CID 146191672) has the molecular formula C20H18F3N5O5S and a molecular weight of 497.46 g/mol. Its IUPAC name is 3-[4-[1-(2-amino-2-oxoethoxy)-2,2,2-trifluoroethyl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid.

Molecular Properties

Compound Name3-[4-[1-(2-amino-2-oxoethoxy)-2,2,2-trifluoroethyl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid
PubChem CID146191672
Molecular FormulaC20H18F3N5O5S
Molecular Weight497.46 g/mol
Exact Mass497.10
IUPAC Name3-[4-[1-(2-amino-2-oxoethoxy)-2,2,2-trifluoroethyl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid
SMILESNC(=O)COC(c1ccc(-c2nccs2)c2oc(N3CC4CC(C3)N4C(=O)O)nc12)C(F)(F)F
InChIInChI=1S/C20H18F3N5O5S/c21-20(22,23)16(32-8-13(24)29)11-1-2-12(17-25-3-4-34-17)15-14(11)26-18(33-15)27-6-9-5-10(7-27)28(9)19(30)31/h1-4,9-10,16H,5-8H2,(H2,24,29)(H,30,31)
InChIKeyAUQNHZCCBAFZOP-UHFFFAOYSA-N
XLogP3.00
TPSA135.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.46
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[4-[1-(2-amino-2-oxoethoxy)-2,2,2-trifluoroethyl]-7-(1,3-thiazol-2-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-(2-amino-2-oxoethoxy)-2,2,2-trifluoroethyl]-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-[1-(2-amino-2-oxoethoxy)-2,2,2-trifluoroethyl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid (CID 146191672) is 3-[4-[1-(2-amino-2-oxoethoxy)-2,2,2-trifluoroethyl]-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-[1-(2-amino-2-oxoethoxy)-2,2,2-trifluoroethyl]-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-[1-(2-amino-2-oxoethoxy)-2,2,2-trifluoroethyl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid is NC(=O)COC(c1ccc(-c2nccs2)c2oc(N3CC4CC(C3)N4C(=O)O)nc12)C(F)(F)F.
What is the InChIKey of 3-[4-[1-(2-amino-2-oxoethoxy)-2,2,2-trifluoroethyl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid?
The InChIKey is AUQNHZCCBAFZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O5S/c21-20(22,23)16(32-8-13(24)29)11-1-2-12(17-25-3-4-34-17)15-14(11)26-18(33-15)27-6-9-5-10(7-27)28(9)19(30)31/h1-4,9-10,16H,5-8H2,(H2,24,29)(H,30,31).
What are the key properties of 3-[4-[1-(2-amino-2-oxoethoxy)-2,2,2-trifluoroethyl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid?
3-[4-[1-(2-amino-2-oxoethoxy)-2,2,2-trifluoroethyl]-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 497.46 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(2-amino-2-oxoethoxy)-2,2,2-trifluoroethyl]-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 146191672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).