N-benzyl-N-methyl-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid

C22H28F3N3O3S — CID 118744093

IUPACN-benzyl-N-methyl-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
SMILESCN(Cc1ccccc1)C1COC2(CCN(Cc3nccs3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27N3OS.C2HF3O2/c1-22(14-17-5-3-2-4-6-17)18-13-20(24-16-18)7-10-23(11-8-20)15-19-21-9-12-25-19;3-2(4,5)1(6)7/h2-6,9,12,18H,7-8,10-11,13-16H2,1H3;(H,6,7)
InChIKeyZCKHNOGCBUKFMI-UHFFFAOYSA-N
MW471.55 g/mol
LogP4.03
Rot. Bonds5

About N-benzyl-N-methyl-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid

N-benzyl-N-methyl-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 118744093) has the molecular formula C22H28F3N3O3S and a molecular weight of 471.55 g/mol. Its IUPAC name is N-benzyl-N-methyl-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-benzyl-N-methyl-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
PubChem CID118744093
Molecular FormulaC22H28F3N3O3S
Molecular Weight471.55 g/mol
Exact Mass471.18
IUPAC NameN-benzyl-N-methyl-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
SMILESCN(Cc1ccccc1)C1COC2(CCN(Cc3nccs3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27N3OS.C2HF3O2/c1-22(14-17-5-3-2-4-6-17)18-13-20(24-16-18)7-10-23(11-8-20)15-19-21-9-12-25-19;3-2(4,5)1(6)7/h2-6,9,12,18H,7-8,10-11,13-16H2,1H3;(H,6,7)
InChIKeyZCKHNOGCBUKFMI-UHFFFAOYSA-N
XLogP4.03
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-N-methyl-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 118744094
2-[1-(2-Fluorobenzyl)-4-(1,3-thiazol-2-ylmethyl)-2-piperazinyl]ethanol
CID 45242331
2-[[2-[(4-Fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 118745798
10-[(4-Fluorophenyl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118745802
N-methyl-N-(pyridin-3-ylmethyl)-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)
CID 118747069
2-[[(3S,4R)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 127022805
2-[[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 127022806
2-[[(3S,4R)-3-benzyl-4-methoxypiperidin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 127022807
[(1S,2S)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propyl] acetate
CID 139813677
tert-butyl (4R)-4-[(R)-[benzyl(hydroxy)amino]-(1,3-thiazol-2-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10982670
tert-butyl (4S)-4-[(S)-[benzyl(hydroxy)amino]-(1,3-thiazol-2-yl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 134923322
2-[(2R)-1-[(2-fluorophenyl)methyl]-4-(1,3-thiazol-2-ylmethyl)piperazin-2-yl]ethanol
CID 29024935

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-benzyl-N-methyl-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid (CID 118744093) is N-benzyl-N-methyl-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-benzyl-N-methyl-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-benzyl-N-methyl-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid is CN(Cc1ccccc1)C1COC2(CCN(Cc3nccs3)CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-benzyl-N-methyl-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is ZCKHNOGCBUKFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3OS.C2HF3O2/c1-22(14-17-5-3-2-4-6-17)18-13-20(24-16-18)7-10-23(11-8-20)15-19-21-9-12-25-19;3-2(4,5)1(6)7/h2-6,9,12,18H,7-8,10-11,13-16H2,1H3;(H,6,7).
What are the key properties of N-benzyl-N-methyl-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
N-benzyl-N-methyl-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 471.55 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).