tert-butyl 3-[4-(1,1-difluoro-2-hydroxyethoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

C22H24F2N4O5S — CID 142396351

IUPACtert-butyl 3-[4-(1,1-difluoro-2-hydroxyethoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC1CN(c1nc3c(OC(F)(F)CO)ccc(-c4nccs4)c3o1)C2
InChIInChI=1S/C22H24F2N4O5S/c1-21(2,3)33-20(30)28-12-8-13(28)10-27(9-12)19-26-16-15(32-22(23,24)11-29)5-4-14(17(16)31-19)18-25-6-7-34-18/h4-7,12-13,29H,8-11H2,1-3H3
InChIKeyKKOZIVLKIIDDGS-UHFFFAOYSA-N
MW494.52 g/mol
LogP4.11
Rot. Bonds5

About tert-butyl 3-[4-(1,1-difluoro-2-hydroxyethoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

tert-butyl 3-[4-(1,1-difluoro-2-hydroxyethoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 142396351) has the molecular formula C22H24F2N4O5S and a molecular weight of 494.52 g/mol. Its IUPAC name is tert-butyl 3-[4-(1,1-difluoro-2-hydroxyethoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(1,1-difluoro-2-hydroxyethoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
PubChem CID142396351
Molecular FormulaC22H24F2N4O5S
Molecular Weight494.52 g/mol
Exact Mass494.14
IUPAC Nametert-butyl 3-[4-(1,1-difluoro-2-hydroxyethoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC1CN(c1nc3c(OC(F)(F)CO)ccc(-c4nccs4)c3o1)C2
InChIInChI=1S/C22H24F2N4O5S/c1-21(2,3)33-20(30)28-12-8-13(28)10-27(9-12)19-26-16-15(32-22(23,24)11-29)5-4-14(17(16)31-19)18-25-6-7-34-18/h4-7,12-13,29H,8-11H2,1-3H3
InChIKeyKKOZIVLKIIDDGS-UHFFFAOYSA-N
XLogP4.11
TPSA101.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.52
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 3-[4-(1,1-difluoro-2-hydroxyethoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 142395714
tert-butyl 3-[4-(1,1-difluoro-2,2-dihydroxypropoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 142396544
tert-butyl 3-[4-(2-amino-1,1-difluoro-2-oxoethoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 142395840
tert-butyl 3-[4-(1,1-difluoro-2-hydroxy-3-methylbutoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 142395839
tert-butyl 3-[4-(1,1-difluoro-2-hydroxyethoxy)-7-(1,3-thiazol-4-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 142395995
tert-butyl 3-[7-(1,3-thiazol-2-yl)-4-(2,2,2-trifluoro-1,1-dihydroxyethyl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 142396269
tert-butyl 3-[4-pyrrolidin-1-yl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 142396625
tert-butyl 3-[4-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 142395731
tert-butyl 3-[4-cyclopropyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 142396542
2-[[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]oxy]-2,2-difluoroethanol
CID 142396092
tert-butyl 3-[4-[(3S)-oxolan-3-yl]oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 142395753
tert-butyl 3-[4-[(3R)-oxolan-3-yl]oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 142396051

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(1,1-difluoro-2-hydroxyethoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The IUPAC name of tert-butyl 3-[4-(1,1-difluoro-2-hydroxyethoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CID 142396351) is tert-butyl 3-[4-(1,1-difluoro-2-hydroxyethoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(1,1-difluoro-2-hydroxyethoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(1,1-difluoro-2-hydroxyethoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is CC(C)(C)OC(=O)N1C2CC1CN(c1nc3c(OC(F)(F)CO)ccc(-c4nccs4)c3o1)C2.
What is the InChIKey of tert-butyl 3-[4-(1,1-difluoro-2-hydroxyethoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The InChIKey is KKOZIVLKIIDDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O5S/c1-21(2,3)33-20(30)28-12-8-13(28)10-27(9-12)19-26-16-15(32-22(23,24)11-29)5-4-14(17(16)31-19)18-25-6-7-34-18/h4-7,12-13,29H,8-11H2,1-3H3.
What are the key properties of tert-butyl 3-[4-(1,1-difluoro-2-hydroxyethoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
tert-butyl 3-[4-(1,1-difluoro-2-hydroxyethoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate has a molecular weight of 494.52 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(1,1-difluoro-2-hydroxyethoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is sourced from PubChem (CID 142396351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).