1-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(oxolan-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

C20H28F3N3O4S — CID 171697279

IUPAC1-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(oxolan-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2C(=O)CCC23CCN(CC2CCOC2)CC3)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O2S.C2HF3O2/c1-14-19-16(13-24-14)11-21-17(22)2-4-18(21)5-7-20(8-6-18)10-15-3-9-23-12-15;3-2(4,5)1(6)7/h13,15H,2-12H2,1H3;(H,6,7)
InChIKeyLZFKSRWFHZYRLW-UHFFFAOYSA-N
MW463.52 g/mol
LogP3.08
Rot. Bonds4

About 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(oxolan-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

1-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(oxolan-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 171697279) has the molecular formula C20H28F3N3O4S and a molecular weight of 463.52 g/mol. Its IUPAC name is 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(oxolan-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(oxolan-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
PubChem CID171697279
Molecular FormulaC20H28F3N3O4S
Molecular Weight463.52 g/mol
Exact Mass463.18
IUPAC Name1-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(oxolan-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2C(=O)CCC23CCN(CC2CCOC2)CC3)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O2S.C2HF3O2/c1-14-19-16(13-24-14)11-21-17(22)2-4-18(21)5-7-20(8-6-18)10-15-3-9-23-12-15;3-2(4,5)1(6)7/h13,15H,2-12H2,1H3;(H,6,7)
InChIKeyLZFKSRWFHZYRLW-UHFFFAOYSA-N
XLogP3.08
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-(2-Methoxyethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 118745980
(3aR,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxan-4-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 127021435
(3aR,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxolan-3-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 127021579
(3aS,6aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxan-4-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 127023112
(3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxan-4-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 127023673
(3aR,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxolan-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 127023846
(3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(oxolan-3-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 127024023
[10,10-Difluoro-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-(oxolan-3-yl)methanone
CID 131691168
2-(2-Methoxyethyl)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155823594
[(3aR,7aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155824315
(3aR,7aR)-1-(cyclopentylmethyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155825343
[2-(Oxolan-3-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155826958

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(oxolan-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(oxolan-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (CID 171697279) is 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(oxolan-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(oxolan-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(oxolan-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is Cc1nc(CN2C(=O)CCC23CCN(CC2CCOC2)CC3)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(oxolan-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is LZFKSRWFHZYRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2S.C2HF3O2/c1-14-19-16(13-24-14)11-21-17(22)2-4-18(21)5-7-20(8-6-18)10-15-3-9-23-12-15;3-2(4,5)1(6)7/h13,15H,2-12H2,1H3;(H,6,7).
What are the key properties of 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(oxolan-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
1-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(oxolan-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 463.52 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(oxolan-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171697279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).