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)

C21H27F9N4O7S — CID 118747161

IUPAC1,4-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)
SMILESCc1nc(CN2CCC3(CC2)C(=O)N(C)CCN3C)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4OS.3C2HF3O2/c1-12-16-13(11-21-12)10-19-6-4-15(5-7-19)14(20)17(2)8-9-18(15)3;3*3-2(4,5)1(6)7/h11H,4-10H2,1-3H3;3*(H,6,7)
InChIKeyHZDDHAODJREFIM-UHFFFAOYSA-N
MW650.52 g/mol
LogP3.09
Rot. Bonds2

About 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)

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) (PubChem CID 118747161) has the molecular formula C21H27F9N4O7S and a molecular weight of 650.52 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name1,4-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)
PubChem CID118747161
Molecular FormulaC21H27F9N4O7S
Molecular Weight650.52 g/mol
Exact Mass650.15
IUPAC Name1,4-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)
SMILESCc1nc(CN2CCC3(CC2)C(=O)N(C)CCN3C)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4OS.3C2HF3O2/c1-12-16-13(11-21-12)10-19-6-4-15(5-7-19)14(20)17(2)8-9-18(15)3;3*3-2(4,5)1(6)7/h11H,4-10H2,1-3H3;3*(H,6,7)
InChIKeyHZDDHAODJREFIM-UHFFFAOYSA-N
XLogP3.09
TPSA151.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.52
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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
1,4-dimethyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
CID 118742484
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-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708198
9-(1,3-benzodioxole-5-carbonyl)-4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
CID 155851531
(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
2-methyl-4-[[3-[(4-methylpiperazin-1-yl)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
CID 155854668
9-ethyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155836446
4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-propan-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97373386
4-(2-hydroxyethyl)-1-methyl-9-(pyridin-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
CID 171686146
N-cyclopropyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide;2,2,2-trifluoroacetic acid
CID 155851498

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is Cc1nc(CN2CCC3(CC2)C(=O)N(C)CCN3C)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 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)?
The InChIKey is HZDDHAODJREFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4OS.3C2HF3O2/c1-12-16-13(11-21-12)10-19-6-4-15(5-7-19)14(20)17(2)8-9-18(15)3;3*3-2(4,5)1(6)7/h11H,4-10H2,1-3H3;3*(H,6,7).
What are the key properties of 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)?
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) has a molecular weight of 650.52 g/mol, XLogP of 3.09, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 118747161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).