2-[(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

C17H23F6N3O4S — CID 155858050

IUPAC2-[(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCCC12CCN(Cc1nccs1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C13H21N3S.2C2HF3O2/c1-15-7-2-3-13(15)4-8-16(9-5-13)11-12-14-6-10-17-12;2*3-2(4,5)1(6)7/h6,10H,2-5,7-9,11H2,1H3;2*(H,6,7)
InChIKeyQRLMXDHJJJEHQC-UHFFFAOYSA-N
MW479.44 g/mol
LogP3.47
Rot. Bonds2

About 2-[(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

2-[(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155858050) has the molecular formula C17H23F6N3O4S and a molecular weight of 479.44 g/mol. Its IUPAC name is 2-[(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID155858050
Molecular FormulaC17H23F6N3O4S
Molecular Weight479.44 g/mol
Exact Mass479.13
IUPAC Name2-[(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCCC12CCN(Cc1nccs1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C13H21N3S.2C2HF3O2/c1-15-7-2-3-13(15)4-8-16(9-5-13)11-12-14-6-10-17-12;2*3-2(4,5)1(6)7/h6,10H,2-5,7-9,11H2,1H3;2*(H,6,7)
InChIKeyQRLMXDHJJJEHQC-UHFFFAOYSA-N
XLogP3.47
TPSA93.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.44
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (CID 155858050) is 2-[(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is CN1CCCC12CCN(Cc1nccs1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is QRLMXDHJJJEHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3S.2C2HF3O2/c1-15-7-2-3-13(15)4-8-16(9-5-13)11-12-14-6-10-17-12;2*3-2(4,5)1(6)7/h6,10H,2-5,7-9,11H2,1H3;2*(H,6,7).
What are the key properties of 2-[(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
2-[(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 479.44 g/mol, XLogP of 3.47, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155858050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).