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

C19H24F3N5O3S — CID 155854919

IUPAC4-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCOC3(CCCN(c4cnccn4)C3)C2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N5OS.C2HF3O2/c1-14-20-15(11-24-14)10-21-7-8-23-17(12-21)3-2-6-22(13-17)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)
InChIKeySEAMTBBIXAPFMU-UHFFFAOYSA-N
MW459.49 g/mol
LogP2.75
Rot. Bonds3

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

4-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (PubChem CID 155854919) has the molecular formula C19H24F3N5O3S and a molecular weight of 459.49 g/mol. Its IUPAC name is 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
PubChem CID155854919
Molecular FormulaC19H24F3N5O3S
Molecular Weight459.49 g/mol
Exact Mass459.16
IUPAC Name4-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCOC3(CCCN(c4cnccn4)C3)C2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N5OS.C2HF3O2/c1-14-20-15(11-24-14)10-21-7-8-23-17(12-21)3-2-6-22(13-17)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)
InChIKeySEAMTBBIXAPFMU-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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (CID 155854919) is 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is Cc1nc(CN2CCOC3(CCCN(c4cnccn4)C3)C2)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is SEAMTBBIXAPFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5OS.C2HF3O2/c1-14-20-15(11-24-14)10-21-7-8-23-17(12-21)3-2-6-22(13-17)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 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
4-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-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 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155854919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).