1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(pyridin-4-ylmethyl)spiro[4H-quinoxaline-3,4'-piperidine]-2-one;bis(2,2,2-trifluoroacetic acid)

C27H27F6N5O5S — CID 155868517

IUPAC1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(pyridin-4-ylmethyl)spiro[4H-quinoxaline-3,4'-piperidine]-2-one;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(CN2C(=O)C3(CCN(Cc4ccncc4)CC3)Nc3ccccc32)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H25N5OS.2C2HF3O2/c1-17-25-19(16-30-17)15-28-21-5-3-2-4-20(21)26-23(22(28)29)8-12-27(13-9-23)14-18-6-10-24-11-7-18;2*3-2(4,5)1(6)7/h2-7,10-11,16,26H,8-9,12-15H2,1H3;2*(H,6,7)
InChIKeyKHQDQYVHAVQVBY-UHFFFAOYSA-N
MW647.60 g/mol
LogP5.11
Rot. Bonds4

About 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(pyridin-4-ylmethyl)spiro[4H-quinoxaline-3,4'-piperidine]-2-one;bis(2,2,2-trifluoroacetic acid)

1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(pyridin-4-ylmethyl)spiro[4H-quinoxaline-3,4'-piperidine]-2-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155868517) has the molecular formula C27H27F6N5O5S and a molecular weight of 647.60 g/mol. Its IUPAC name is 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(pyridin-4-ylmethyl)spiro[4H-quinoxaline-3,4'-piperidine]-2-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(pyridin-4-ylmethyl)spiro[4H-quinoxaline-3,4'-piperidine]-2-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID155868517
Molecular FormulaC27H27F6N5O5S
Molecular Weight647.60 g/mol
Exact Mass647.16
IUPAC Name1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(pyridin-4-ylmethyl)spiro[4H-quinoxaline-3,4'-piperidine]-2-one;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(CN2C(=O)C3(CCN(Cc4ccncc4)CC3)Nc3ccccc32)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H25N5OS.2C2HF3O2/c1-17-25-19(16-30-17)15-28-21-5-3-2-4-20(21)26-23(22(28)29)8-12-27(13-9-23)14-18-6-10-24-11-7-18;2*3-2(4,5)1(6)7/h2-7,10-11,16,26H,8-9,12-15H2,1H3;2*(H,6,7)
InChIKeyKHQDQYVHAVQVBY-UHFFFAOYSA-N
XLogP5.11
TPSA135.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.60
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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-(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
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-[(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
3-(pyridin-2-ylmethyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane;tetrakis(2,2,2-trifluoroacetic acid)
CID 155847164
(4S)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenyl-1,8-diazaspiro[4.5]decan-2-one
CID 97469660
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
2-(8-benzyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)acetic acid
CID 42065010
1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708198
(3aR,6aR)-3a-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5-(pyridin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155833991
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
4-(2-methoxyethyl)-1-methyl-9-(pyridin-4-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;tris(2,2,2-trifluoroacetic acid)
CID 155869508

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(pyridin-4-ylmethyl)spiro[4H-quinoxaline-3,4'-piperidine]-2-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(pyridin-4-ylmethyl)spiro[4H-quinoxaline-3,4'-piperidine]-2-one;bis(2,2,2-trifluoroacetic acid) (CID 155868517) is 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(pyridin-4-ylmethyl)spiro[4H-quinoxaline-3,4'-piperidine]-2-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(pyridin-4-ylmethyl)spiro[4H-quinoxaline-3,4'-piperidine]-2-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(pyridin-4-ylmethyl)spiro[4H-quinoxaline-3,4'-piperidine]-2-one;bis(2,2,2-trifluoroacetic acid) is Cc1nc(CN2C(=O)C3(CCN(Cc4ccncc4)CC3)Nc3ccccc32)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(pyridin-4-ylmethyl)spiro[4H-quinoxaline-3,4'-piperidine]-2-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is KHQDQYVHAVQVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5OS.2C2HF3O2/c1-17-25-19(16-30-17)15-28-21-5-3-2-4-20(21)26-23(22(28)29)8-12-27(13-9-23)14-18-6-10-24-11-7-18;2*3-2(4,5)1(6)7/h2-7,10-11,16,26H,8-9,12-15H2,1H3;2*(H,6,7).
What are the key properties of 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(pyridin-4-ylmethyl)spiro[4H-quinoxaline-3,4'-piperidine]-2-one;bis(2,2,2-trifluoroacetic acid)?
1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(pyridin-4-ylmethyl)spiro[4H-quinoxaline-3,4'-piperidine]-2-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 647.60 g/mol, XLogP of 5.11, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(pyridin-4-ylmethyl)spiro[4H-quinoxaline-3,4'-piperidine]-2-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155868517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).