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

C21H23F3N4O3S — CID 142396113

IUPAC2-(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
SMILESCOCCOC(c1cc(-c2nccs2)c2oc(N3CC4CCC(C3)N4)nc2c1)C(F)(F)F
InChIInChI=1S/C21H23F3N4O3S/c1-29-5-6-30-18(21(22,23)24)12-8-15(19-25-4-7-32-19)17-16(9-12)27-20(31-17)28-10-13-2-3-14(11-28)26-13/h4,7-9,13-14,18,26H,2-3,5-6,10-11H2,1H3
InChIKeySYLWOSIRPRZABL-UHFFFAOYSA-N
MW468.50 g/mol
LogP4.16
Rot. Bonds7

About 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

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 (PubChem CID 142396113) has the molecular formula C21H23F3N4O3S and a molecular weight of 468.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID142396113
Molecular FormulaC21H23F3N4O3S
Molecular Weight468.50 g/mol
Exact Mass468.14
IUPAC Name2-(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
SMILESCOCCOC(c1cc(-c2nccs2)c2oc(N3CC4CCC(C3)N4)nc2c1)C(F)(F)F
InChIInChI=1S/C21H23F3N4O3S/c1-29-5-6-30-18(21(22,23)24)12-8-15(19-25-4-7-32-19)17-16(9-12)27-20(31-17)28-10-13-2-3-14(11-28)26-13/h4,7-9,13-14,18,26H,2-3,5-6,10-11H2,1H3
InChIKeySYLWOSIRPRZABL-UHFFFAOYSA-N
XLogP4.16
TPSA72.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCOC(c1cc(-c2nccs2)c2oc(N3CC4CCC(C3)N4)nc2c1)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is SYLWOSIRPRZABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O3S/c1-29-5-6-30-18(21(22,23)24)12-8-15(19-25-4-7-32-19)17-16(9-12)27-20(31-17)28-10-13-2-3-14(11-28)26-13/h4,7-9,13-14,18,26H,2-3,5-6,10-11H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 468.50 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142396113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).