1-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-5-yl]-2,2,2-trifluoroethane-1,1-diol

C18H17F3N4O3S — CID 142396495

IUPAC1-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-5-yl]-2,2,2-trifluoroethane-1,1-diol
SMILESOC(O)(c1cc(-c2nccs2)c2oc(N3CC4CCC(C3)N4)nc2c1)C(F)(F)F
InChIInChI=1S/C18H17F3N4O3S/c19-18(20,21)17(26,27)9-5-12(15-22-3-4-29-15)14-13(6-9)24-16(28-14)25-7-10-1-2-11(8-25)23-10/h3-6,10-11,23,26-27H,1-2,7-8H2
InChIKeyWOIUKFYODMRIGR-UHFFFAOYSA-N
MW426.42 g/mol
LogP2.59
Rot. Bonds3

About 1-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-5-yl]-2,2,2-trifluoroethane-1,1-diol

1-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-5-yl]-2,2,2-trifluoroethane-1,1-diol (PubChem CID 142396495) has the molecular formula C18H17F3N4O3S and a molecular weight of 426.42 g/mol. Its IUPAC name is 1-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-5-yl]-2,2,2-trifluoroethane-1,1-diol.

Molecular Properties

Compound Name1-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-5-yl]-2,2,2-trifluoroethane-1,1-diol
PubChem CID142396495
Molecular FormulaC18H17F3N4O3S
Molecular Weight426.42 g/mol
Exact Mass426.10
IUPAC Name1-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-5-yl]-2,2,2-trifluoroethane-1,1-diol
SMILESOC(O)(c1cc(-c2nccs2)c2oc(N3CC4CCC(C3)N4)nc2c1)C(F)(F)F
InChIInChI=1S/C18H17F3N4O3S/c19-18(20,21)17(26,27)9-5-12(15-22-3-4-29-15)14-13(6-9)24-16(28-14)25-7-10-1-2-11(8-25)23-10/h3-6,10-11,23,26-27H,1-2,7-8H2
InChIKeyWOIUKFYODMRIGR-UHFFFAOYSA-N
XLogP2.59
TPSA94.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-5-yl]-2,2,2-trifluoroethane-1,1-diol with MolForge

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Related Compounds

1-[2-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-5-yl]ethane-1,1-diol
CID 149429693
2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-5-(1,1,1-trifluoro-2-methoxypropan-2-yl)-1,3-benzoxazole
CID 142396382
carbon dioxide;2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-ethyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazole
CID 159483242
2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-(morpholin-4-ylmethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole
CID 142396555
2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-methyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazole
CID 146937239
2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-5-[2,2,2-trifluoro-1-(2-methoxyethoxy)ethyl]-1,3-benzoxazole
CID 142396113
1-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-5-yl]ethanol
CID 142395944
2-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazole-5-sulfonamide
CID 142396707
2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4,7-bis(1,3-thiazol-2-yl)-1,3-benzoxazole
CID 142395914
tert-butyl 3-[7-(1,3-thiazol-2-yl)-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate
CID 142396357
1-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-4-yl]-2,2,2-trifluoroethanol
CID 142396576
2-[2-(3,6-diazabicyclo[3.2.2]nonan-6-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-5-yl]-1,1,1-trifluoropropan-2-ol
CID 146215246

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-5-yl]-2,2,2-trifluoroethane-1,1-diol?
The IUPAC name of 1-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-5-yl]-2,2,2-trifluoroethane-1,1-diol (CID 142396495) is 1-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-5-yl]-2,2,2-trifluoroethane-1,1-diol.
What is the SMILES notation for 1-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-5-yl]-2,2,2-trifluoroethane-1,1-diol?
The canonical SMILES for 1-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-5-yl]-2,2,2-trifluoroethane-1,1-diol is OC(O)(c1cc(-c2nccs2)c2oc(N3CC4CCC(C3)N4)nc2c1)C(F)(F)F.
What is the InChIKey of 1-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-5-yl]-2,2,2-trifluoroethane-1,1-diol?
The InChIKey is WOIUKFYODMRIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O3S/c19-18(20,21)17(26,27)9-5-12(15-22-3-4-29-15)14-13(6-9)24-16(28-14)25-7-10-1-2-11(8-25)23-10/h3-6,10-11,23,26-27H,1-2,7-8H2.
What are the key properties of 1-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-5-yl]-2,2,2-trifluoroethane-1,1-diol?
1-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-5-yl]-2,2,2-trifluoroethane-1,1-diol has a molecular weight of 426.42 g/mol, XLogP of 2.59, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-5-yl]-2,2,2-trifluoroethane-1,1-diol is sourced from PubChem (CID 142396495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).