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

C20H28F3N3O4S — CID 155854528

IUPAC[8-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCc1csc(CN2CCC3(CCC(C(=O)N4CCCC4)O3)CC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O2S.C2HF3O2/c1-14-13-24-16(19-14)12-20-10-6-18(7-11-20)5-4-15(23-18)17(22)21-8-2-3-9-21;3-2(4,5)1(6)7/h13,15H,2-12H2,1H3;(H,6,7)
InChIKeyBWQFDJCCRKEREP-UHFFFAOYSA-N
MW463.52 g/mol
LogP3.22
Rot. Bonds3

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

[8-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155854528) has the molecular formula C20H28F3N3O4S and a molecular weight of 463.52 g/mol. Its IUPAC name is [8-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[8-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155854528
Molecular FormulaC20H28F3N3O4S
Molecular Weight463.52 g/mol
Exact Mass463.18
IUPAC Name[8-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCc1csc(CN2CCC3(CCC(C(=O)N4CCCC4)O3)CC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O2S.C2HF3O2/c1-14-13-24-16(19-14)12-20-10-6-18(7-11-20)5-4-15(23-18)17(22)21-8-2-3-9-21;3-2(4,5)1(6)7/h13,15H,2-12H2,1H3;(H,6,7)
InChIKeyBWQFDJCCRKEREP-UHFFFAOYSA-N
XLogP3.22
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R,3aS,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-2-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 127023455
(2R,5S)-5-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]oxolane-2-carboxylic acid
CID 121918741
(2R,3aS,7aR)-N-(2-methoxyethyl)-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155823993
(2R,3aS,7aR)-N-(cyclopropylmethyl)-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155824030
(2S,3aS,7aS)-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propan-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155824235
(2S,3aS,7aS)-N-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155827385
(2R,3aS,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155827459
2-[[(3aS,7aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155828590
(2S,3aS,7aS)-N-(cyclopropylmethyl)-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155828877
(2R,3aS,7aR)-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propan-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155828902
1-[(5R,9R)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 155830108
2-[[2-[(4-Methyl-1,3-thiazol-2-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 155832435

Frequently Asked Questions

What is the IUPAC name of [8-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [8-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid (CID 155854528) is [8-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [8-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [8-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid is Cc1csc(CN2CCC3(CCC(C(=O)N4CCCC4)O3)CC2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of [8-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is BWQFDJCCRKEREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2S.C2HF3O2/c1-14-13-24-16(19-14)12-20-10-6-18(7-11-20)5-4-15(23-18)17(22)21-8-2-3-9-21;3-2(4,5)1(6)7/h13,15H,2-12H2,1H3;(H,6,7).
What are the key properties of [8-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
[8-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 463.52 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155854528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).