(4S,5S)-4-(prop-2-enoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C18H25F3N2O4S — CID 155829089

IUPAC(4S,5S)-4-(prop-2-enoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESC=CCOC[C@@H]1CCC[C@@]12CN(Cc1nccs1)CCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2O2S.C2HF3O2/c1-2-8-19-12-14-4-3-5-16(14)13-18(7-9-20-16)11-15-17-6-10-21-15;3-2(4,5)1(6)7/h2,6,10,14H,1,3-5,7-9,11-13H2;(H,6,7)/t14-,16+;/m0./s1
InChIKeyVBRCGMVLPDMCKI-KUARMEPBSA-N
MW422.47 g/mol
LogP3.35
Rot. Bonds6

About (4S,5S)-4-(prop-2-enoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

(4S,5S)-4-(prop-2-enoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 155829089) has the molecular formula C18H25F3N2O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is (4S,5S)-4-(prop-2-enoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4S,5S)-4-(prop-2-enoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID155829089
Molecular FormulaC18H25F3N2O4S
Molecular Weight422.47 g/mol
Exact Mass422.15
IUPAC Name(4S,5S)-4-(prop-2-enoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESC=CCOC[C@@H]1CCC[C@@]12CN(Cc1nccs1)CCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2O2S.C2HF3O2/c1-2-8-19-12-14-4-3-5-16(14)13-18(7-9-20-16)11-15-17-6-10-21-15;3-2(4,5)1(6)7/h2,6,10,14H,1,3-5,7-9,11-13H2;(H,6,7)/t14-,16+;/m0./s1
InChIKeyVBRCGMVLPDMCKI-KUARMEPBSA-N
XLogP3.35
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-(prop-2-enoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of (4S,5S)-4-(prop-2-enoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 155829089) is (4S,5S)-4-(prop-2-enoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4S,5S)-4-(prop-2-enoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4S,5S)-4-(prop-2-enoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is C=CCOC[C@@H]1CCC[C@@]12CN(Cc1nccs1)CCO2.O=C(O)C(F)(F)F.
What is the InChIKey of (4S,5S)-4-(prop-2-enoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is VBRCGMVLPDMCKI-KUARMEPBSA-N. The full InChI is InChI=1S/C16H24N2O2S.C2HF3O2/c1-2-8-19-12-14-4-3-5-16(14)13-18(7-9-20-16)11-15-17-6-10-21-15;3-2(4,5)1(6)7/h2,6,10,14H,1,3-5,7-9,11-13H2;(H,6,7)/t14-,16+;/m0./s1.
What are the key properties of (4S,5S)-4-(prop-2-enoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
(4S,5S)-4-(prop-2-enoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 422.47 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-(prop-2-enoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155829089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).