2-(pyridin-3-ylmethyl)-9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)

C22H24F6N4O5S — CID 155829354

IUPAC2-(pyridin-3-ylmethyl)-9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1N(Cc2cccnc2)CCC12CCCN(Cc1nccs1)C2
InChIInChI=1S/C18H22N4OS.2C2HF3O2/c23-17-18(5-9-22(17)12-15-3-1-6-19-11-15)4-2-8-21(14-18)13-16-20-7-10-24-16;2*3-2(4,5)1(6)7/h1,3,6-7,10-11H,2,4-5,8-9,12-14H2;2*(H,6,7)
InChIKeyFOHMTPKOVAQZKT-UHFFFAOYSA-N
MW570.51 g/mol
LogP3.82
Rot. Bonds4

About 2-(pyridin-3-ylmethyl)-9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)

2-(pyridin-3-ylmethyl)-9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155829354) has the molecular formula C22H24F6N4O5S and a molecular weight of 570.51 g/mol. Its IUPAC name is 2-(pyridin-3-ylmethyl)-9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-(pyridin-3-ylmethyl)-9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID155829354
Molecular FormulaC22H24F6N4O5S
Molecular Weight570.51 g/mol
Exact Mass570.14
IUPAC Name2-(pyridin-3-ylmethyl)-9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1N(Cc2cccnc2)CCC12CCCN(Cc1nccs1)C2
InChIInChI=1S/C18H22N4OS.2C2HF3O2/c23-17-18(5-9-22(17)12-15-3-1-6-19-11-15)4-2-8-21(14-18)13-16-20-7-10-24-16;2*3-2(4,5)1(6)7/h1,3,6-7,10-11H,2,4-5,8-9,12-14H2;2*(H,6,7)
InChIKeyFOHMTPKOVAQZKT-UHFFFAOYSA-N
XLogP3.82
TPSA123.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.51
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(5S)-2-(pyridin-3-ylmethyl)-9-(thiophen-3-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one
CID 97490108
9-(cyclopropylmethyl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one
CID 131657343
2-(1-methylpyrazol-4-yl)-9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155840979
(5R)-2-[(3-fluorophenyl)methyl]-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97373884
8-[(1-methylimidazol-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155827999
2-ethyl-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 171697221
9-[(1-methylpyrrol-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one
CID 134075078
7-ethylsulfonyl-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155826705
1-(pyridin-3-ylmethyl)-1'-(1,3-thiazol-2-ylmethyl)spiro[4H-quinoxaline-3,4'-piperidine]-2-one;bis(2,2,2-trifluoroacetic acid)
CID 171689926
(5S)-2-(pyridin-3-ylmethyl)-9-pyrimidin-2-yl-2,9-diazaspiro[4.5]decan-1-one
CID 97490113
2-[(3-methylphenyl)methyl]-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 131643293
(5R)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one
CID 97395689

Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-3-ylmethyl)-9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-(pyridin-3-ylmethyl)-9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid) (CID 155829354) is 2-(pyridin-3-ylmethyl)-9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-(pyridin-3-ylmethyl)-9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-(pyridin-3-ylmethyl)-9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1N(Cc2cccnc2)CCC12CCCN(Cc1nccs1)C2.
What is the InChIKey of 2-(pyridin-3-ylmethyl)-9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is FOHMTPKOVAQZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4OS.2C2HF3O2/c23-17-18(5-9-22(17)12-15-3-1-6-19-11-15)4-2-8-21(14-18)13-16-20-7-10-24-16;2*3-2(4,5)1(6)7/h1,3,6-7,10-11H,2,4-5,8-9,12-14H2;2*(H,6,7).
What are the key properties of 2-(pyridin-3-ylmethyl)-9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)?
2-(pyridin-3-ylmethyl)-9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 570.51 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-3-ylmethyl)-9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155829354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).