4-[(7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl)methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid

C16H23F3N2O4S — CID 155832892

IUPAC4-[(7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl)methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid
SMILESCCOC1CSC2(C1)CN(Cc1c(C)noc1C)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N2O2S.C2HF3O2/c1-4-17-12-5-14(19-7-12)8-16(9-14)6-13-10(2)15-18-11(13)3;3-2(4,5)1(6)7/h12H,4-9H2,1-3H3;(H,6,7)
InChIKeyNEKNVRRLMRNWIW-UHFFFAOYSA-N
MW396.43 g/mol
LogP3.02
Rot. Bonds4

About 4-[(7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl)methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid

4-[(7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl)methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid (PubChem CID 155832892) has the molecular formula C16H23F3N2O4S and a molecular weight of 396.43 g/mol. Its IUPAC name is 4-[(7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl)methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[(7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl)methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid
PubChem CID155832892
Molecular FormulaC16H23F3N2O4S
Molecular Weight396.43 g/mol
Exact Mass396.13
IUPAC Name4-[(7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl)methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid
SMILESCCOC1CSC2(C1)CN(Cc1c(C)noc1C)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N2O2S.C2HF3O2/c1-4-17-12-5-14(19-7-12)8-16(9-14)6-13-10(2)15-18-11(13)3;3-2(4,5)1(6)7/h12H,4-9H2,1-3H3;(H,6,7)
InChIKeyNEKNVRRLMRNWIW-UHFFFAOYSA-N
XLogP3.02
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4S)-1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951339
1-[2-[(3,5-Dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 121651568
8-(Ethoxymethyl)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-5lambda6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid
CID 155824596
4-[[7-(Cyclopropylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid
CID 155824908
4-[(7-Methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid
CID 155830653
3-[(7-Methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid
CID 155831364
3-[(7-Ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl)methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid
CID 155836418
2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155839063
2-[(3,5-Dimethyl-1,2-oxazol-4-yl)methyl]-8-(ethoxymethyl)-5lambda6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid
CID 155839269
5-Methyl-3-[[7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]methyl]-1,2-oxazole;2,2,2-trifluoroacetic acid
CID 155859587
(8R)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-(methoxymethyl)-5lambda6-thia-2-azaspiro[3.4]octane 5,5-dioxide
CID 124788941
(8S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-(methoxymethyl)-5lambda6-thia-2-azaspiro[3.4]octane 5,5-dioxide
CID 124788942

Frequently Asked Questions

What is the IUPAC name of 4-[(7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl)methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[(7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl)methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid (CID 155832892) is 4-[(7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl)methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[(7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl)methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[(7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl)methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid is CCOC1CSC2(C1)CN(Cc1c(C)noc1C)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl)methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid?
The InChIKey is NEKNVRRLMRNWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S.C2HF3O2/c1-4-17-12-5-14(19-7-12)8-16(9-14)6-13-10(2)15-18-11(13)3;3-2(4,5)1(6)7/h12H,4-9H2,1-3H3;(H,6,7).
What are the key properties of 4-[(7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl)methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid?
4-[(7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl)methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid has a molecular weight of 396.43 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl)methyl]-3,5-dimethyl-1,2-oxazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155832892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).