3-[5-(2-methoxypropan-2-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

C22H23F3N4O4S — CID 146192223

IUPAC3-[5-(2-methoxypropan-2-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCOC(C)(C)c1cc(-c2nccs2)c2oc(N3CC4CCC(C3)N4C(=O)O)nc2c1C(F)(F)F
InChIInChI=1S/C22H23F3N4O4S/c1-21(2,32-3)14-8-13(18-26-6-7-34-18)17-16(15(14)22(23,24)25)27-19(33-17)28-9-11-4-5-12(10-28)29(11)20(30)31/h6-8,11-12H,4-5,9-10H2,1-3H3,(H,30,31)
InChIKeyAWBPKGUBOOPOLO-UHFFFAOYSA-N
MW496.51 g/mol
LogP5.18
Rot. Bonds4

About 3-[5-(2-methoxypropan-2-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

3-[5-(2-methoxypropan-2-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 146192223) has the molecular formula C22H23F3N4O4S and a molecular weight of 496.51 g/mol. Its IUPAC name is 3-[5-(2-methoxypropan-2-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name3-[5-(2-methoxypropan-2-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID146192223
Molecular FormulaC22H23F3N4O4S
Molecular Weight496.51 g/mol
Exact Mass496.14
IUPAC Name3-[5-(2-methoxypropan-2-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCOC(C)(C)c1cc(-c2nccs2)c2oc(N3CC4CCC(C3)N4C(=O)O)nc2c1C(F)(F)F
InChIInChI=1S/C22H23F3N4O4S/c1-21(2,32-3)14-8-13(18-26-6-7-34-18)17-16(15(14)22(23,24)25)27-19(33-17)28-9-11-4-5-12(10-28)29(11)20(30)31/h6-8,11-12H,4-5,9-10H2,1-3H3,(H,30,31)
InChIKeyAWBPKGUBOOPOLO-UHFFFAOYSA-N
XLogP5.18
TPSA91.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.51
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[5-(2-methoxypropan-2-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-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-[5-(2-methoxypropan-2-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of 3-[5-(2-methoxypropan-2-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (CID 146192223) is 3-[5-(2-methoxypropan-2-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for 3-[5-(2-methoxypropan-2-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for 3-[5-(2-methoxypropan-2-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is COC(C)(C)c1cc(-c2nccs2)c2oc(N3CC4CCC(C3)N4C(=O)O)nc2c1C(F)(F)F.
What is the InChIKey of 3-[5-(2-methoxypropan-2-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is AWBPKGUBOOPOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O4S/c1-21(2,32-3)14-8-13(18-26-6-7-34-18)17-16(15(14)22(23,24)25)27-19(33-17)28-9-11-4-5-12(10-28)29(11)20(30)31/h6-8,11-12H,4-5,9-10H2,1-3H3,(H,30,31).
What are the key properties of 3-[5-(2-methoxypropan-2-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
3-[5-(2-methoxypropan-2-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 496.51 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-methoxypropan-2-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 146192223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).