4-[[3-oxo-2-(1,3-thiazol-5-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid

C22H23F3N4O4S — CID 155867921

IUPAC4-[[3-oxo-2-(1,3-thiazol-5-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc(CN2CCOCC3(CC(=O)N(Cc4cncs4)C3)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H22N4O2S.C2HF3O2/c21-8-16-1-3-17(4-2-16)10-23-5-6-26-14-20(12-23)7-19(25)24(13-20)11-18-9-22-15-27-18;3-2(4,5)1(6)7/h1-4,9,15H,5-7,10-14H2;(H,6,7)
InChIKeyLQFITVQLNHHFGO-UHFFFAOYSA-N
MW496.51 g/mol
LogP2.90
Rot. Bonds4

About 4-[[3-oxo-2-(1,3-thiazol-5-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid

4-[[3-oxo-2-(1,3-thiazol-5-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 155867921) has the molecular formula C22H23F3N4O4S and a molecular weight of 496.51 g/mol. Its IUPAC name is 4-[[3-oxo-2-(1,3-thiazol-5-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[3-oxo-2-(1,3-thiazol-5-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid
PubChem CID155867921
Molecular FormulaC22H23F3N4O4S
Molecular Weight496.51 g/mol
Exact Mass496.14
IUPAC Name4-[[3-oxo-2-(1,3-thiazol-5-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc(CN2CCOCC3(CC(=O)N(Cc4cncs4)C3)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H22N4O2S.C2HF3O2/c21-8-16-1-3-17(4-2-16)10-23-5-6-26-14-20(12-23)7-19(25)24(13-20)11-18-9-22-15-27-18;3-2(4,5)1(6)7/h1-4,9,15H,5-7,10-14H2;(H,6,7)
InChIKeyLQFITVQLNHHFGO-UHFFFAOYSA-N
XLogP2.90
TPSA106.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.51
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[3-oxo-2-(1,3-thiazol-5-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-(2-methylpropyl)-10-[[3-(trifluoromethyl)phenyl]methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155868091
2-(pyridin-3-ylmethyl)-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 171689920
4-phenyl-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;bis(2,2,2-trifluoroacetic acid)
CID 155850213
3-ethylsulfonyl-11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 155857687
10-benzyl-2-(2-methylpropyl)-7-oxa-2,10-diazaspiro[4.6]undecan-3-one
CID 131679011
3-(oxan-4-ylmethyl)-11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 171689870
2-methyl-10-[(2-methylphenyl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155868184
2-benzyl-10-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one
CID 131679025
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-10-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155867531
2-(dimethylamino)-1-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]ethanone;tris(2,2,2-trifluoroacetic acid)
CID 155857561
2-(furan-2-ylmethyl)-10-(pyridin-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 171696094
3-pyrazin-2-yl-11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 171692634

Frequently Asked Questions

What is the IUPAC name of 4-[[3-oxo-2-(1,3-thiazol-5-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[3-oxo-2-(1,3-thiazol-5-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid (CID 155867921) is 4-[[3-oxo-2-(1,3-thiazol-5-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[3-oxo-2-(1,3-thiazol-5-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[3-oxo-2-(1,3-thiazol-5-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid is N#Cc1ccc(CN2CCOCC3(CC(=O)N(Cc4cncs4)C3)C2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[3-oxo-2-(1,3-thiazol-5-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is LQFITVQLNHHFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S.C2HF3O2/c21-8-16-1-3-17(4-2-16)10-23-5-6-26-14-20(12-23)7-19(25)24(13-20)11-18-9-22-15-27-18;3-2(4,5)1(6)7/h1-4,9,15H,5-7,10-14H2;(H,6,7).
What are the key properties of 4-[[3-oxo-2-(1,3-thiazol-5-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid?
4-[[3-oxo-2-(1,3-thiazol-5-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 496.51 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-oxo-2-(1,3-thiazol-5-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155867921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).