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

C21H22F2N4O4S — CID 142395694

IUPACtert-butyl 3-[4-(difluoromethoxy)-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)ccc(-c4nccs4)c3o1)C2
InChIInChI=1S/C21H22F2N4O4S/c1-21(2,3)31-20(28)27-11-8-12(27)10-26(9-11)19-25-15-14(29-18(22)23)5-4-13(16(15)30-19)17-24-6-7-32-17/h4-7,11-12,18H,8-10H2,1-3H3
InChIKeyKPZJKKRKKLIRLE-UHFFFAOYSA-N
MW464.49 g/mol
LogP4.75
Rot. Bonds4

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

tert-butyl 3-[4-(difluoromethoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 142395694) has the molecular formula C21H22F2N4O4S and a molecular weight of 464.49 g/mol. Its IUPAC name is tert-butyl 3-[4-(difluoromethoxy)-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-(difluoromethoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
PubChem CID142395694
Molecular FormulaC21H22F2N4O4S
Molecular Weight464.49 g/mol
Exact Mass464.13
IUPAC Nametert-butyl 3-[4-(difluoromethoxy)-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)ccc(-c4nccs4)c3o1)C2
InChIInChI=1S/C21H22F2N4O4S/c1-21(2,3)31-20(28)27-11-8-12(27)10-26(9-11)19-25-15-14(29-18(22)23)5-4-13(16(15)30-19)17-24-6-7-32-17/h4-7,11-12,18H,8-10H2,1-3H3
InChIKeyKPZJKKRKKLIRLE-UHFFFAOYSA-N
XLogP4.75
TPSA80.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[4-(difluoromethoxy)-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(difluoromethoxy)-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-(difluoromethoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CID 142395694) is tert-butyl 3-[4-(difluoromethoxy)-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-(difluoromethoxy)-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-(difluoromethoxy)-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)ccc(-c4nccs4)c3o1)C2.
What is the InChIKey of tert-butyl 3-[4-(difluoromethoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The InChIKey is KPZJKKRKKLIRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O4S/c1-21(2,3)31-20(28)27-11-8-12(27)10-26(9-11)19-25-15-14(29-18(22)23)5-4-13(16(15)30-19)17-24-6-7-32-17/h4-7,11-12,18H,8-10H2,1-3H3.
What are the key properties of tert-butyl 3-[4-(difluoromethoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
tert-butyl 3-[4-(difluoromethoxy)-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 464.49 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(difluoromethoxy)-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 142395694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).