pyrrolidin-1-yl-[2-(1,3-thiazol-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone;2,2,2-trifluoroacetic acid

C19H26F3N3O4S — CID 155824801

IUPACpyrrolidin-1-yl-[2-(1,3-thiazol-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CN(Cc2nccs2)CC12CCOCC2)N1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O2S.C2HF3O2/c21-16(20-6-1-2-7-20)14-11-19(12-15-18-5-10-23-15)13-17(14)3-8-22-9-4-17;3-2(4,5)1(6)7/h5,10,14H,1-4,6-9,11-13H2;(H,6,7)
InChIKeyGCGIJDMGQBKIAW-UHFFFAOYSA-N
MW449.50 g/mol
LogP2.63
Rot. Bonds3

About pyrrolidin-1-yl-[2-(1,3-thiazol-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone;2,2,2-trifluoroacetic acid

pyrrolidin-1-yl-[2-(1,3-thiazol-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155824801) has the molecular formula C19H26F3N3O4S and a molecular weight of 449.50 g/mol. Its IUPAC name is pyrrolidin-1-yl-[2-(1,3-thiazol-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namepyrrolidin-1-yl-[2-(1,3-thiazol-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155824801
Molecular FormulaC19H26F3N3O4S
Molecular Weight449.50 g/mol
Exact Mass449.16
IUPAC Namepyrrolidin-1-yl-[2-(1,3-thiazol-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CN(Cc2nccs2)CC12CCOCC2)N1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O2S.C2HF3O2/c21-16(20-6-1-2-7-20)14-11-19(12-15-18-5-10-23-15)13-17(14)3-8-22-9-4-17;3-2(4,5)1(6)7/h5,10,14H,1-4,6-9,11-13H2;(H,6,7)
InChIKeyGCGIJDMGQBKIAW-UHFFFAOYSA-N
XLogP2.63
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (3aS,8aR)-2-acetyl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid
CID 127021599
[(3aS,4S,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 127021627
(4,4-Difluoroazepan-1-yl)-[2-(1,3-thiazol-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone
CID 131682674
[(3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155824214
2-[(3aR,7S,7aS)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155825014
2-[(3aR,7S,7aS)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-(1,2-oxazolidin-2-yl)ethanone;2,2,2-trifluoroacetic acid
CID 155825117
[(3aR,7S,7aR)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155828353
3-Ethyl-13-(2-methoxyethyl)-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid)
CID 155831865
2-[[(4R,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155832525
2-[[(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155834241
Oxan-4-yl-[2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methanone;2,2,2-trifluoroacetic acid
CID 155834778
[(3aR,7R,7aR)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155834875

Frequently Asked Questions

What is the IUPAC name of pyrrolidin-1-yl-[2-(1,3-thiazol-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of pyrrolidin-1-yl-[2-(1,3-thiazol-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone;2,2,2-trifluoroacetic acid (CID 155824801) is pyrrolidin-1-yl-[2-(1,3-thiazol-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for pyrrolidin-1-yl-[2-(1,3-thiazol-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for pyrrolidin-1-yl-[2-(1,3-thiazol-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone;2,2,2-trifluoroacetic acid is O=C(C1CN(Cc2nccs2)CC12CCOCC2)N1CCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of pyrrolidin-1-yl-[2-(1,3-thiazol-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is GCGIJDMGQBKIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2S.C2HF3O2/c21-16(20-6-1-2-7-20)14-11-19(12-15-18-5-10-23-15)13-17(14)3-8-22-9-4-17;3-2(4,5)1(6)7/h5,10,14H,1-4,6-9,11-13H2;(H,6,7).
What are the key properties of pyrrolidin-1-yl-[2-(1,3-thiazol-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone;2,2,2-trifluoroacetic acid?
pyrrolidin-1-yl-[2-(1,3-thiazol-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 449.50 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-1-yl-[2-(1,3-thiazol-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155824801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).