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

C18H24F3N5O3S — CID 155837965

IUPAC8-[(1-methylimidazol-2-yl)methyl]-N-(1,3-thiazol-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1CN1CCC2(CC1)CC(Nc1nccs1)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N5OS.C2HF3O2/c1-20-8-4-17-14(20)11-21-6-2-16(3-7-21)10-13(12-22-16)19-15-18-5-9-23-15;3-2(4,5)1(6)7/h4-5,8-9,13H,2-3,6-7,10-12H2,1H3,(H,18,19);(H,6,7)
InChIKeyDQUOMGBFIGGZGH-UHFFFAOYSA-N
MW447.48 g/mol
LogP2.75
Rot. Bonds4

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

8-[(1-methylimidazol-2-yl)methyl]-N-(1,3-thiazol-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 155837965) has the molecular formula C18H24F3N5O3S and a molecular weight of 447.48 g/mol. Its IUPAC name is 8-[(1-methylimidazol-2-yl)methyl]-N-(1,3-thiazol-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-[(1-methylimidazol-2-yl)methyl]-N-(1,3-thiazol-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
PubChem CID155837965
Molecular FormulaC18H24F3N5O3S
Molecular Weight447.48 g/mol
Exact Mass447.16
IUPAC Name8-[(1-methylimidazol-2-yl)methyl]-N-(1,3-thiazol-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1CN1CCC2(CC1)CC(Nc1nccs1)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N5OS.C2HF3O2/c1-20-8-4-17-14(20)11-21-6-2-16(3-7-21)10-13(12-22-16)19-15-18-5-9-23-15;3-2(4,5)1(6)7/h4-5,8-9,13H,2-3,6-7,10-12H2,1H3,(H,18,19);(H,6,7)
InChIKeyDQUOMGBFIGGZGH-UHFFFAOYSA-N
XLogP2.75
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.48
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(3S)-8-[(1-methylimidazol-2-yl)methyl]-N-pyridin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 97488035
7-[(1-methylimidazol-2-yl)methyl]-N-phenyl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 134076701
(3S,5R)-N-(3-fluorophenyl)-7-[(1-methylimidazol-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97485859
N-(3-fluorophenyl)-7-[(1-methylimidazol-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 131652465
4,9-bis(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155853847
2-(dimethylamino)-1-[(3S,5R)-3-(1,3-thiazol-2-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone
CID 97489526
[9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155848821
(3S)-3-(2-methoxyethyl)-8-[(1-methylimidazol-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane
CID 97394779
8-[(1-methylimidazol-2-yl)methyl]-3-pyrimidin-5-yl-1-oxa-8-azaspiro[4.5]decane
CID 134071181
N-(6-methylpyridazin-3-yl)-7-(thiophen-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 171686063
(3S,5R)-7-(4-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 124520610
2-[(1-methylimidazol-2-yl)methyl]-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155859952

Frequently Asked Questions

What is the IUPAC name of 8-[(1-methylimidazol-2-yl)methyl]-N-(1,3-thiazol-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-[(1-methylimidazol-2-yl)methyl]-N-(1,3-thiazol-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid (CID 155837965) is 8-[(1-methylimidazol-2-yl)methyl]-N-(1,3-thiazol-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-[(1-methylimidazol-2-yl)methyl]-N-(1,3-thiazol-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-[(1-methylimidazol-2-yl)methyl]-N-(1,3-thiazol-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid is Cn1ccnc1CN1CCC2(CC1)CC(Nc1nccs1)CO2.O=C(O)C(F)(F)F.
What is the InChIKey of 8-[(1-methylimidazol-2-yl)methyl]-N-(1,3-thiazol-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is DQUOMGBFIGGZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5OS.C2HF3O2/c1-20-8-4-17-14(20)11-21-6-2-16(3-7-21)10-13(12-22-16)19-15-18-5-9-23-15;3-2(4,5)1(6)7/h4-5,8-9,13H,2-3,6-7,10-12H2,1H3,(H,18,19);(H,6,7).
What are the key properties of 8-[(1-methylimidazol-2-yl)methyl]-N-(1,3-thiazol-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
8-[(1-methylimidazol-2-yl)methyl]-N-(1,3-thiazol-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 447.48 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1-methylimidazol-2-yl)methyl]-N-(1,3-thiazol-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155837965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).