8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

C19H24F3N5O3S — CID 155854887

IUPAC8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCCC3(C2)CN(c2cnccn2)CCO3)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N5OS.C2HF3O2/c1-14-20-15(11-24-14)10-21-6-2-3-17(12-21)13-22(7-8-23-17)16-9-18-4-5-19-16;3-2(4,5)1(6)7/h4-5,9,11H,2-3,6-8,10,12-13H2,1H3;(H,6,7)
InChIKeyAHUURXGHKDTPMD-UHFFFAOYSA-N
MW459.49 g/mol
LogP2.75
Rot. Bonds3

About 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (PubChem CID 155854887) has the molecular formula C19H24F3N5O3S and a molecular weight of 459.49 g/mol. Its IUPAC name is 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
PubChem CID155854887
Molecular FormulaC19H24F3N5O3S
Molecular Weight459.49 g/mol
Exact Mass459.16
IUPAC Name8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCCC3(C2)CN(c2cnccn2)CCO3)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N5OS.C2HF3O2/c1-14-20-15(11-24-14)10-21-6-2-3-17(12-21)13-22(7-8-23-17)16-9-18-4-5-19-16;3-2(4,5)1(6)7/h4-5,9,11H,2-3,6-8,10,12-13H2,1H3;(H,6,7)
InChIKeyAHUURXGHKDTPMD-UHFFFAOYSA-N
XLogP2.75
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

4-[(5-methylthiophen-2-yl)methyl]-8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 171672882
8-pyrazin-2-yl-4-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 171693195
(6S)-4-[(6-methyl-2-pyridinyl)methyl]-8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97396498
(6S)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97492378
(6S)-8-pyrazin-2-yl-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97372423
8-(3-fluoro-2-pyridinyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane
CID 131640278
(6R)-4-[(5-methylthiophen-2-yl)methyl]-8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97492189
11-pyrazin-2-yl-2-(thiophen-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 155841525
(6S)-8-pyrazin-2-yl-4-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97372432
11-pyrazin-2-yl-2-(pyridin-3-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 171697168
(6S)-N,N-dimethyl-8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane-4-carboxamide
CID 97372463
(6S)-8-pyrazin-2-yl-4-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97372435

Frequently Asked Questions

What is the IUPAC name of 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (CID 155854887) is 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is Cc1nc(CN2CCCC3(C2)CN(c2cnccn2)CCO3)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is AHUURXGHKDTPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5OS.C2HF3O2/c1-14-20-15(11-24-14)10-21-6-2-3-17(12-21)13-22(7-8-23-17)16-9-18-4-5-19-16;3-2(4,5)1(6)7/h4-5,9,11H,2-3,6-8,10,12-13H2,1H3;(H,6,7).
What are the key properties of 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid has a molecular weight of 459.49 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155854887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).