2-methyl-4-[[9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

C24H30F6N4O4S — CID 171689843

IUPAC2-methyl-4-[[9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(CN2CCC3(CCN(Cc4ccccn4)CC3)CC2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N4S.2C2HF3O2/c1-17-22-19(16-25-17)15-24-12-7-20(8-13-24)5-10-23(11-6-20)14-18-4-2-3-9-21-18;2*3-2(4,5)1(6)7/h2-4,9,16H,5-8,10-15H2,1H3;2*(H,6,7)
InChIKeyUCXRZAMRUIHASZ-UHFFFAOYSA-N
MW584.58 g/mol
LogP4.99
Rot. Bonds4

About 2-methyl-4-[[9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

2-methyl-4-[[9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171689843) has the molecular formula C24H30F6N4O4S and a molecular weight of 584.58 g/mol. Its IUPAC name is 2-methyl-4-[[9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-methyl-4-[[9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID171689843
Molecular FormulaC24H30F6N4O4S
Molecular Weight584.58 g/mol
Exact Mass584.19
IUPAC Name2-methyl-4-[[9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(CN2CCC3(CCN(Cc4ccccn4)CC3)CC2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N4S.2C2HF3O2/c1-17-22-19(16-25-17)15-24-12-7-20(8-13-24)5-10-23(11-6-20)14-18-4-2-3-9-21-18;2*3-2(4,5)1(6)7/h2-4,9,16H,5-8,10-15H2,1H3;2*(H,6,7)
InChIKeyUCXRZAMRUIHASZ-UHFFFAOYSA-N
XLogP4.99
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.58
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-methyl-4-[[9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

2-methyl-4-[[2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
CID 155845880
3-(pyridin-2-ylmethyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane;tetrakis(2,2,2-trifluoroacetic acid)
CID 155847164
1,4-dimethyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;tris(2,2,2-trifluoroacetic acid)
CID 118747161
4-[[(4S,4aS,7aS)-4-methoxy-1-(pyridin-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 171695712
4-[[(4R,4aS,7aS)-4-methoxy-1-(pyridin-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
CID 155832176
2-methoxy-1-[9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;2,2,2-trifluoroacetic acid
CID 171672878
2,7-bis[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155847202
1,1'-bis[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[4H-quinoxaline-3,4'-piperidine]-2-one;2,2,2-trifluoroacetic acid
CID 155831463
1-methyl-9-(pyridin-2-ylmethyl)-1,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155846398
2,8-bis(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 171693389
1-(pyridin-2-ylmethyl)piperazine;bis(2,2,2-trifluoroacetic acid)
CID 22648051
(1-methylpyrrol-2-yl)-[7-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155856719

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-methyl-4-[[9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (CID 171689843) is 2-methyl-4-[[9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-methyl-4-[[9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-methyl-4-[[9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is Cc1nc(CN2CCC3(CCN(Cc4ccccn4)CC3)CC2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methyl-4-[[9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is UCXRZAMRUIHASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4S.2C2HF3O2/c1-17-22-19(16-25-17)15-24-12-7-20(8-13-24)5-10-23(11-6-20)14-18-4-2-3-9-21-18;2*3-2(4,5)1(6)7/h2-4,9,16H,5-8,10-15H2,1H3;2*(H,6,7).
What are the key properties of 2-methyl-4-[[9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
2-methyl-4-[[9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 584.58 g/mol, XLogP of 4.99, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171689843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).