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

C25H29F3N4O5S — CID 142395668

IUPACtert-butyl 3-[7-(1,3-thiazol-2-yl)-4-(1,1,1-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxy-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC1CN(c1nc3c(OC(C(C)(C)O)C(F)(F)F)ccc(-c4nccs4)c3o1)C2
InChIInChI=1S/C25H29F3N4O5S/c1-23(2,3)37-22(33)32-13-10-14(32)12-31(11-13)21-30-17-16(35-20(24(4,5)34)25(26,27)28)7-6-15(18(17)36-21)19-29-8-9-38-19/h6-9,13-14,20,34H,10-12H2,1-5H3
InChIKeyADTLWZZUVPEJOH-UHFFFAOYSA-N
MW554.59 g/mol
LogP5.23
Rot. Bonds5

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

tert-butyl 3-[7-(1,3-thiazol-2-yl)-4-(1,1,1-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxy-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 142395668) has the molecular formula C25H29F3N4O5S and a molecular weight of 554.59 g/mol. Its IUPAC name is tert-butyl 3-[7-(1,3-thiazol-2-yl)-4-(1,1,1-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxy-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[7-(1,3-thiazol-2-yl)-4-(1,1,1-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxy-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
PubChem CID142395668
Molecular FormulaC25H29F3N4O5S
Molecular Weight554.59 g/mol
Exact Mass554.18
IUPAC Nametert-butyl 3-[7-(1,3-thiazol-2-yl)-4-(1,1,1-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxy-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC1CN(c1nc3c(OC(C(C)(C)O)C(F)(F)F)ccc(-c4nccs4)c3o1)C2
InChIInChI=1S/C25H29F3N4O5S/c1-23(2,3)37-22(33)32-13-10-14(32)12-31(11-13)21-30-17-16(35-20(24(4,5)34)25(26,27)28)7-6-15(18(17)36-21)19-29-8-9-38-19/h6-9,13-14,20,34H,10-12H2,1-5H3
InChIKeyADTLWZZUVPEJOH-UHFFFAOYSA-N
XLogP5.23
TPSA101.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.59
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 3-[7-(1,3-thiazol-2-yl)-4-(1,1,1-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxy-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-[7-(1,3-thiazol-2-yl)-4-(1,1,1-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxy-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The IUPAC name of tert-butyl 3-[7-(1,3-thiazol-2-yl)-4-(1,1,1-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxy-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CID 142395668) is tert-butyl 3-[7-(1,3-thiazol-2-yl)-4-(1,1,1-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxy-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.
What is the SMILES notation for tert-butyl 3-[7-(1,3-thiazol-2-yl)-4-(1,1,1-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxy-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The canonical SMILES for tert-butyl 3-[7-(1,3-thiazol-2-yl)-4-(1,1,1-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxy-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is CC(C)(C)OC(=O)N1C2CC1CN(c1nc3c(OC(C(C)(C)O)C(F)(F)F)ccc(-c4nccs4)c3o1)C2.
What is the InChIKey of tert-butyl 3-[7-(1,3-thiazol-2-yl)-4-(1,1,1-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxy-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The InChIKey is ADTLWZZUVPEJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O5S/c1-23(2,3)37-22(33)32-13-10-14(32)12-31(11-13)21-30-17-16(35-20(24(4,5)34)25(26,27)28)7-6-15(18(17)36-21)19-29-8-9-38-19/h6-9,13-14,20,34H,10-12H2,1-5H3.
What are the key properties of tert-butyl 3-[7-(1,3-thiazol-2-yl)-4-(1,1,1-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxy-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
tert-butyl 3-[7-(1,3-thiazol-2-yl)-4-(1,1,1-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxy-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate has a molecular weight of 554.59 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[7-(1,3-thiazol-2-yl)-4-(1,1,1-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxy-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is sourced from PubChem (CID 142395668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).