cyclopropyl-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid

C19H25F3N2O5S — CID 155834999

IUPACcyclopropyl-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CC1)N1CCO[C@]2(CCC[C@H]2COCc2nccs2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N2O3S.C2HF3O2/c20-16(13-3-4-13)19-7-8-22-17(12-19)5-1-2-14(17)10-21-11-15-18-6-9-23-15;3-2(4,5)1(6)7/h6,9,13-14H,1-5,7-8,10-12H2;(H,6,7)/t14-,17+;/m0./s1
InChIKeyWKKWGTOYHMKYGL-SQQLFYIASA-N
MW450.48 g/mol
LogP3.10
Rot. Bonds5

About cyclopropyl-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid

cyclopropyl-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155834999) has the molecular formula C19H25F3N2O5S and a molecular weight of 450.48 g/mol. Its IUPAC name is cyclopropyl-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namecyclopropyl-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155834999
Molecular FormulaC19H25F3N2O5S
Molecular Weight450.48 g/mol
Exact Mass450.14
IUPAC Namecyclopropyl-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CC1)N1CCO[C@]2(CCC[C@H]2COCc2nccs2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N2O3S.C2HF3O2/c20-16(13-3-4-13)19-7-8-22-17(12-19)5-1-2-14(17)10-21-11-15-18-6-9-23-15;3-2(4,5)1(6)7/h6,9,13-14H,1-5,7-8,10-12H2;(H,6,7)/t14-,17+;/m0./s1
InChIKeyWKKWGTOYHMKYGL-SQQLFYIASA-N
XLogP3.10
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of cyclopropyl-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid (CID 155834999) is cyclopropyl-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for cyclopropyl-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for cyclopropyl-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid is O=C(C1CC1)N1CCO[C@]2(CCC[C@H]2COCc2nccs2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of cyclopropyl-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is WKKWGTOYHMKYGL-SQQLFYIASA-N. The full InChI is InChI=1S/C17H24N2O3S.C2HF3O2/c20-16(13-3-4-13)19-7-8-22-17(12-19)5-1-2-14(17)10-21-11-15-18-6-9-23-15;3-2(4,5)1(6)7/h6,9,13-14H,1-5,7-8,10-12H2;(H,6,7)/t14-,17+;/m0./s1.
What are the key properties of cyclopropyl-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid?
cyclopropyl-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 450.48 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155834999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).