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

C19H27F3N2O6S — CID 155823612

IUPAC3-methoxy-1-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]propan-1-one;2,2,2-trifluoroacetic acid
SMILESCOCCC(=O)N1CCO[C@]2(CCC[C@H]2COCc2nccs2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2O4S.C2HF3O2/c1-21-8-4-16(20)19-7-9-23-17(13-19)5-2-3-14(17)11-22-12-15-18-6-10-24-15;3-2(4,5)1(6)7/h6,10,14H,2-5,7-9,11-13H2,1H3;(H,6,7)/t14-,17+;/m0./s1
InChIKeySLNYXSFXSFLKHB-SQQLFYIASA-N
MW468.49 g/mol
LogP2.73
Rot. Bonds7

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

3-methoxy-1-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]propan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155823612) has the molecular formula C19H27F3N2O6S and a molecular weight of 468.49 g/mol. Its IUPAC name is 3-methoxy-1-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]propan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-methoxy-1-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]propan-1-one;2,2,2-trifluoroacetic acid
PubChem CID155823612
Molecular FormulaC19H27F3N2O6S
Molecular Weight468.49 g/mol
Exact Mass468.15
IUPAC Name3-methoxy-1-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]propan-1-one;2,2,2-trifluoroacetic acid
SMILESCOCCC(=O)N1CCO[C@]2(CCC[C@H]2COCc2nccs2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2O4S.C2HF3O2/c1-21-8-4-16(20)19-7-9-23-17(13-19)5-2-3-14(17)11-22-12-15-18-6-10-24-15;3-2(4,5)1(6)7/h6,10,14H,2-5,7-9,11-13H2,1H3;(H,6,7)/t14-,17+;/m0./s1
InChIKeySLNYXSFXSFLKHB-SQQLFYIASA-N
XLogP2.73
TPSA98.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-methoxy-1-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]propan-1-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(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
2-methyl-N-[8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]propanamide;2,2,2-trifluoroacetic acid
CID 155831559
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
(4S,5S)-4-(methoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155836823
(4S,5S)-N-propan-2-yl-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decane-9-carboxamide;2,2,2-trifluoroacetic acid
CID 155860196
3-methoxy-1-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]propan-1-one
CID 97451820
N,N-dimethyl-2-[(4S,5R)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]acetamide
CID 125218439
N,N-dimethyl-2-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]acetamide
CID 97451811
1-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]ethanone
CID 97451814
cyclopropyl-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97451815
cyclobutyl-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97451817
2-cyclopropyl-1-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]ethanone
CID 97451819

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]propan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-methoxy-1-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]propan-1-one;2,2,2-trifluoroacetic acid (CID 155823612) is 3-methoxy-1-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]propan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-methoxy-1-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]propan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-methoxy-1-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]propan-1-one;2,2,2-trifluoroacetic acid is COCCC(=O)N1CCO[C@]2(CCC[C@H]2COCc2nccs2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-methoxy-1-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]propan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is SLNYXSFXSFLKHB-SQQLFYIASA-N. The full InChI is InChI=1S/C17H26N2O4S.C2HF3O2/c1-21-8-4-16(20)19-7-9-23-17(13-19)5-2-3-14(17)11-22-12-15-18-6-10-24-15;3-2(4,5)1(6)7/h6,10,14H,2-5,7-9,11-13H2,1H3;(H,6,7)/t14-,17+;/m0./s1.
What are the key properties of 3-methoxy-1-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]propan-1-one;2,2,2-trifluoroacetic acid?
3-methoxy-1-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]propan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 468.49 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]propan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155823612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).