1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-9-(1,3-thiazol-2-yl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

C19H25F3N4O4S — CID 118744552

IUPAC1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-9-(1,3-thiazol-2-yl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCc1noc(C)c1CN1CCOCC12CCN(c1nccs1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N4O2S.C2HF3O2/c1-13-15(14(2)23-19-13)11-21-8-9-22-12-17(21)3-6-20(7-4-17)16-18-5-10-24-16;3-2(4,5)1(6)7/h5,10H,3-4,6-9,11-12H2,1-2H3;(H,6,7)
InChIKeyXPMPOVYZBQBMDN-UHFFFAOYSA-N
MW462.49 g/mol
LogP3.25
Rot. Bonds3

About 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-9-(1,3-thiazol-2-yl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-9-(1,3-thiazol-2-yl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (PubChem CID 118744552) has the molecular formula C19H25F3N4O4S and a molecular weight of 462.49 g/mol. Its IUPAC name is 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-9-(1,3-thiazol-2-yl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-9-(1,3-thiazol-2-yl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
PubChem CID118744552
Molecular FormulaC19H25F3N4O4S
Molecular Weight462.49 g/mol
Exact Mass462.15
IUPAC Name1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-9-(1,3-thiazol-2-yl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCc1noc(C)c1CN1CCOCC12CCN(c1nccs1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N4O2S.C2HF3O2/c1-13-15(14(2)23-19-13)11-21-8-9-22-12-17(21)3-6-20(7-4-17)16-18-5-10-24-16;3-2(4,5)1(6)7/h5,10H,3-4,6-9,11-12H2,1-2H3;(H,6,7)
InChIKeyXPMPOVYZBQBMDN-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

Analyze 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-9-(1,3-thiazol-2-yl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-9-(1,3-thiazol-2-yl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-9-(1,3-thiazol-2-yl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (CID 118744552) is 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-9-(1,3-thiazol-2-yl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-9-(1,3-thiazol-2-yl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-9-(1,3-thiazol-2-yl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is Cc1noc(C)c1CN1CCOCC12CCN(c1nccs1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-9-(1,3-thiazol-2-yl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is XPMPOVYZBQBMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S.C2HF3O2/c1-13-15(14(2)23-19-13)11-21-8-9-22-12-17(21)3-6-20(7-4-17)16-18-5-10-24-16;3-2(4,5)1(6)7/h5,10H,3-4,6-9,11-12H2,1-2H3;(H,6,7).
What are the key properties of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-9-(1,3-thiazol-2-yl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-9-(1,3-thiazol-2-yl)-4-oxa-1,9-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 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-9-(1,3-thiazol-2-yl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).