tert-butyl 3-[5-(2-hydroxypropan-2-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C25H29F3N4O5S — CID 142395670

IUPACtert-butyl 3-[5-(2-hydroxypropan-2-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CN(c1nc3c(OC(F)(F)F)c(C(C)(C)O)cc(-c4nccs4)c3o1)C2
InChIInChI=1S/C25H29F3N4O5S/c1-23(2,3)37-22(33)32-13-6-7-14(32)12-31(11-13)21-30-17-18(35-21)15(20-29-8-9-38-20)10-16(24(4,5)34)19(17)36-25(26,27)28/h8-10,13-14,34H,6-7,11-12H2,1-5H3
InChIKeyVQPNFWMDIIWZCK-UHFFFAOYSA-N
MW554.59 g/mol
LogP5.67
Rot. Bonds4

About tert-butyl 3-[5-(2-hydroxypropan-2-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[5-(2-hydroxypropan-2-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 142395670) has the molecular formula C25H29F3N4O5S and a molecular weight of 554.59 g/mol. Its IUPAC name is tert-butyl 3-[5-(2-hydroxypropan-2-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-(2-hydroxypropan-2-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID142395670
Molecular FormulaC25H29F3N4O5S
Molecular Weight554.59 g/mol
Exact Mass554.18
IUPAC Nametert-butyl 3-[5-(2-hydroxypropan-2-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CN(c1nc3c(OC(F)(F)F)c(C(C)(C)O)cc(-c4nccs4)c3o1)C2
InChIInChI=1S/C25H29F3N4O5S/c1-23(2,3)37-22(33)32-13-6-7-14(32)12-31(11-13)21-30-17-18(35-21)15(20-29-8-9-38-20)10-16(24(4,5)34)19(17)36-25(26,27)28/h8-10,13-14,34H,6-7,11-12H2,1-5H3
InChIKeyVQPNFWMDIIWZCK-UHFFFAOYSA-N
XLogP5.67
TPSA101.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.59
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 3-[5-(2-hydroxypropan-2-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-(2-hydroxypropan-2-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[5-(2-hydroxypropan-2-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 142395670) is tert-butyl 3-[5-(2-hydroxypropan-2-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-(2-hydroxypropan-2-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[5-(2-hydroxypropan-2-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CN(c1nc3c(OC(F)(F)F)c(C(C)(C)O)cc(-c4nccs4)c3o1)C2.
What is the InChIKey of tert-butyl 3-[5-(2-hydroxypropan-2-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is VQPNFWMDIIWZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O5S/c1-23(2,3)37-22(33)32-13-6-7-14(32)12-31(11-13)21-30-17-18(35-21)15(20-29-8-9-38-20)10-16(24(4,5)34)19(17)36-25(26,27)28/h8-10,13-14,34H,6-7,11-12H2,1-5H3.
What are the key properties of tert-butyl 3-[5-(2-hydroxypropan-2-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[5-(2-hydroxypropan-2-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 554.59 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-(2-hydroxypropan-2-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 142395670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).