8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

C19H25F3N4O4S — CID 118743432

IUPAC8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCc1noc(C)c1CN1CCCC2(C1)CN(c1nccs1)CCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N4O2S.C2HF3O2/c1-13-15(14(2)23-19-13)10-20-6-3-4-17(11-20)12-21(7-8-22-17)16-18-5-9-24-16;3-2(4,5)1(6)7/h5,9H,3-4,6-8,10-12H2,1-2H3;(H,6,7)
InChIKeyGIEQCWIBVIBOLZ-UHFFFAOYSA-N
MW462.49 g/mol
LogP3.25
Rot. Bonds3

About 8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (PubChem CID 118743432) has the molecular formula C19H25F3N4O4S and a molecular weight of 462.49 g/mol. Its IUPAC name is 8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
PubChem CID118743432
Molecular FormulaC19H25F3N4O4S
Molecular Weight462.49 g/mol
Exact Mass462.15
IUPAC Name8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCc1noc(C)c1CN1CCCC2(C1)CN(c1nccs1)CCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N4O2S.C2HF3O2/c1-13-15(14(2)23-19-13)10-20-6-3-4-17(11-20)12-21(7-8-22-17)16-18-5-9-24-16;3-2(4,5)1(6)7/h5,9H,3-4,6-8,10-12H2,1-2H3;(H,6,7)
InChIKeyGIEQCWIBVIBOLZ-UHFFFAOYSA-N
XLogP3.25
TPSA91.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.49
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (CID 118743432) is 8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is Cc1noc(C)c1CN1CCCC2(C1)CN(c1nccs1)CCO2.O=C(O)C(F)(F)F.
What is the InChIKey of 8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is GIEQCWIBVIBOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S.C2HF3O2/c1-13-15(14(2)23-19-13)10-20-6-3-4-17(11-20)12-21(7-8-22-17)16-18-5-9-24-16;3-2(4,5)1(6)7/h5,9H,3-4,6-8,10-12H2,1-2H3;(H,6,7).
What are the key properties of 8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid has a molecular weight of 462.49 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).