(2,4-dimethyl-1,3-thiazol-5-yl)-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid

C21H30F3N3O5S — CID 155868400

IUPAC(2,4-dimethyl-1,3-thiazol-5-yl)-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCc1nc(C)c(C(=O)N2CCC3(CC2)COC(CN2CCC(O)C2)C3)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29N3O3S.C2HF3O2/c1-13-17(26-14(2)20-13)18(24)22-7-4-19(5-8-22)9-16(25-12-19)11-21-6-3-15(23)10-21;3-2(4,5)1(6)7/h15-16,23H,3-12H2,1-2H3;(H,6,7)
InChIKeyIQMUKEDNYNDXJV-UHFFFAOYSA-N
MW493.55 g/mol
LogP2.47
Rot. Bonds3

About (2,4-dimethyl-1,3-thiazol-5-yl)-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid

(2,4-dimethyl-1,3-thiazol-5-yl)-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155868400) has the molecular formula C21H30F3N3O5S and a molecular weight of 493.55 g/mol. Its IUPAC name is (2,4-dimethyl-1,3-thiazol-5-yl)-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2,4-dimethyl-1,3-thiazol-5-yl)-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155868400
Molecular FormulaC21H30F3N3O5S
Molecular Weight493.55 g/mol
Exact Mass493.19
IUPAC Name(2,4-dimethyl-1,3-thiazol-5-yl)-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCc1nc(C)c(C(=O)N2CCC3(CC2)COC(CN2CCC(O)C2)C3)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29N3O3S.C2HF3O2/c1-13-17(26-14(2)20-13)18(24)22-7-4-19(5-8-22)9-16(25-12-19)11-21-6-3-15(23)10-21;3-2(4,5)1(6)7/h15-16,23H,3-12H2,1-2H3;(H,6,7)
InChIKeyIQMUKEDNYNDXJV-UHFFFAOYSA-N
XLogP2.47
TPSA103.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.55
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2,4-dimethyl-1,3-thiazol-5-yl)-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(2,4-dimethyl-1,3-thiazol-5-yl)-[3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 155867720
(2,4-dimethyl-1,3-thiazol-5-yl)-[3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 155868172
[3-[[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone;2,2,2-trifluoroacetic acid
CID 155867965
2-(4-hydroxyphenyl)-1-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155868291
1-[[8-(2-methylphenyl)sulfonyl-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid
CID 155868398
[3-[(4-hydroxypiperidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone
CID 131678797
1-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-pyridin-3-ylpropan-1-one
CID 131678862
(3S,4R)-1-[[8-(benzenesulfonyl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-4-methylpiperidin-3-ol;2,2,2-trifluoroacetic acid
CID 155867071
1-[[8-(benzenesulfonyl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methyl]pyrrolidin-3-ol
CID 131678633
1-[(8-pyridin-2-ylsulfonyl-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]piperidin-4-ol;2,2,2-trifluoroacetic acid
CID 171695274
[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-phenylmethanone;2,2,2-trifluoroacetic acid
CID 155868036
2-[(2S)-4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)morpholin-2-yl]acetic acid
CID 124515375

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethyl-1,3-thiazol-5-yl)-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (2,4-dimethyl-1,3-thiazol-5-yl)-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid (CID 155868400) is (2,4-dimethyl-1,3-thiazol-5-yl)-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2,4-dimethyl-1,3-thiazol-5-yl)-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2,4-dimethyl-1,3-thiazol-5-yl)-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid is Cc1nc(C)c(C(=O)N2CCC3(CC2)COC(CN2CCC(O)C2)C3)s1.O=C(O)C(F)(F)F.
What is the InChIKey of (2,4-dimethyl-1,3-thiazol-5-yl)-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is IQMUKEDNYNDXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3S.C2HF3O2/c1-13-17(26-14(2)20-13)18(24)22-7-4-19(5-8-22)9-16(25-12-19)11-21-6-3-15(23)10-21;3-2(4,5)1(6)7/h15-16,23H,3-12H2,1-2H3;(H,6,7).
What are the key properties of (2,4-dimethyl-1,3-thiazol-5-yl)-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid?
(2,4-dimethyl-1,3-thiazol-5-yl)-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 493.55 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethyl-1,3-thiazol-5-yl)-[3-[(3-hydroxypyrrolidin-1-yl)methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155868400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).