2-[(2-methyl-1,3-thiazol-4-yl)methyl]-11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)

C22H27F6N5O5S — CID 171686025

IUPAC2-[(2-methyl-1,3-thiazol-4-yl)methyl]-11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(CN2CCCC3(COCCN(c4cnccn4)C3)C2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N5OS.2C2HF3O2/c1-15-21-16(11-25-15)10-22-6-2-3-18(12-22)13-23(7-8-24-14-18)17-9-19-4-5-20-17;2*3-2(4,5)1(6)7/h4-5,9,11H,2-3,6-8,10,12-14H2,1H3;2*(H,6,7)
InChIKeyVAUPCLYSHZDQPA-UHFFFAOYSA-N
MW587.54 g/mol
LogP3.63
Rot. Bonds3

About 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)

2-[(2-methyl-1,3-thiazol-4-yl)methyl]-11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171686025) has the molecular formula C22H27F6N5O5S and a molecular weight of 587.54 g/mol. Its IUPAC name is 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[(2-methyl-1,3-thiazol-4-yl)methyl]-11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID171686025
Molecular FormulaC22H27F6N5O5S
Molecular Weight587.54 g/mol
Exact Mass587.16
IUPAC Name2-[(2-methyl-1,3-thiazol-4-yl)methyl]-11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(CN2CCCC3(COCCN(c4cnccn4)C3)C2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N5OS.2C2HF3O2/c1-15-21-16(11-25-15)10-22-6-2-3-18(12-22)13-23(7-8-24-14-18)17-9-19-4-5-20-17;2*3-2(4,5)1(6)7/h4-5,9,11H,2-3,6-8,10,12-14H2,1H3;2*(H,6,7)
InChIKeyVAUPCLYSHZDQPA-UHFFFAOYSA-N
XLogP3.63
TPSA128.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.54
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

11-[(2-Methyl-1,3-thiazol-4-yl)methyl]-3-pyrazin-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane
CID 97399446
11-[(2-Methyl-1,3-thiazol-4-yl)methyl]-2-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane
CID 118743536
11-[(2-Methyl-1,3-thiazol-4-yl)methyl]-2-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 118743535
11-[(2-Methyl-1,3-thiazol-4-yl)methyl]-3-pyrazin-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 118743770
11-Pyrazin-2-yl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 155837400
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
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
2-[(2-Methyl-1,3-thiazol-4-yl)methyl]-11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 155855412
2-[(2-Methyl-1,3-thiazol-4-yl)methyl]-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 155856653
11-Pyrazin-2-yl-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 171694809
(6R)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane
CID 97494802
(6S)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane
CID 97494803

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) (CID 171686025) is 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) is Cc1nc(CN2CCCC3(COCCN(c4cnccn4)C3)C2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is VAUPCLYSHZDQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5OS.2C2HF3O2/c1-15-21-16(11-25-15)10-22-6-2-3-18(12-22)13-23(7-8-24-14-18)17-9-19-4-5-20-17;2*3-2(4,5)1(6)7/h4-5,9,11H,2-3,6-8,10,12-14H2,1H3;2*(H,6,7).
What are the key properties of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
2-[(2-methyl-1,3-thiazol-4-yl)methyl]-11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 587.54 g/mol, XLogP of 3.63, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171686025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).