(Z)-1-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]-N-methoxyethanimine

C20H20F3N5O3S — CID 142395958

IUPAC(Z)-1-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]-N-methoxyethanimine
SMILESCO/N=C(/C)c1cc(-c2nccs2)c2oc(N3CC4CCC(C3)N4)nc2c1OC(F)(F)F
InChIInChI=1S/C20H20F3N5O3S/c1-10(27-29-2)13-7-14(18-24-5-6-32-18)16-15(17(13)31-20(21,22)23)26-19(30-16)28-8-11-3-4-12(9-28)25-11/h5-7,11-12,25H,3-4,8-9H2,1-2H3/b27-10-
InChIKeyIXBCDPKPRIRDOW-NCAUGAEKSA-N
MW467.47 g/mol
LogP4.16
Rot. Bonds5

About (Z)-1-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]-N-methoxyethanimine

(Z)-1-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]-N-methoxyethanimine (PubChem CID 142395958) has the molecular formula C20H20F3N5O3S and a molecular weight of 467.47 g/mol. Its IUPAC name is (Z)-1-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]-N-methoxyethanimine.

Molecular Properties

Compound Name(Z)-1-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]-N-methoxyethanimine
PubChem CID142395958
Molecular FormulaC20H20F3N5O3S
Molecular Weight467.47 g/mol
Exact Mass467.12
IUPAC Name(Z)-1-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]-N-methoxyethanimine
SMILESCO/N=C(/C)c1cc(-c2nccs2)c2oc(N3CC4CCC(C3)N4)nc2c1OC(F)(F)F
InChIInChI=1S/C20H20F3N5O3S/c1-10(27-29-2)13-7-14(18-24-5-6-32-18)16-15(17(13)31-20(21,22)23)26-19(30-16)28-8-11-3-4-12(9-28)25-11/h5-7,11-12,25H,3-4,8-9H2,1-2H3/b27-10-
InChIKeyIXBCDPKPRIRDOW-NCAUGAEKSA-N
XLogP4.16
TPSA85.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (Z)-1-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]-N-methoxyethanimine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]-N-methoxyethanimine?
The IUPAC name of (Z)-1-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]-N-methoxyethanimine (CID 142395958) is (Z)-1-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]-N-methoxyethanimine.
What is the SMILES notation for (Z)-1-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]-N-methoxyethanimine?
The canonical SMILES for (Z)-1-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]-N-methoxyethanimine is CO/N=C(/C)c1cc(-c2nccs2)c2oc(N3CC4CCC(C3)N4)nc2c1OC(F)(F)F.
What is the InChIKey of (Z)-1-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]-N-methoxyethanimine?
The InChIKey is IXBCDPKPRIRDOW-NCAUGAEKSA-N. The full InChI is InChI=1S/C20H20F3N5O3S/c1-10(27-29-2)13-7-14(18-24-5-6-32-18)16-15(17(13)31-20(21,22)23)26-19(30-16)28-8-11-3-4-12(9-28)25-11/h5-7,11-12,25H,3-4,8-9H2,1-2H3/b27-10-.
What are the key properties of (Z)-1-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]-N-methoxyethanimine?
(Z)-1-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]-N-methoxyethanimine has a molecular weight of 467.47 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-5-yl]-N-methoxyethanimine is sourced from PubChem (CID 142395958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).