8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

C21H24F3N3O3S — CID 118744029

IUPAC8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCC3(CC2)NC(=O)CC3c2ccccc2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23N3OS.C2HF3O2/c1-14-20-16(13-24-14)12-22-9-7-19(8-10-22)17(11-18(23)21-19)15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-6,13,17H,7-12H2,1H3,(H,21,23);(H,6,7)
InChIKeyIHXLKPZWBMYAHH-UHFFFAOYSA-N
MW455.50 g/mol
LogP3.72
Rot. Bonds3

About 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 118744029) has the molecular formula C21H24F3N3O3S and a molecular weight of 455.50 g/mol. Its IUPAC name is 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
PubChem CID118744029
Molecular FormulaC21H24F3N3O3S
Molecular Weight455.50 g/mol
Exact Mass455.15
IUPAC Name8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCC3(CC2)NC(=O)CC3c2ccccc2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23N3OS.C2HF3O2/c1-14-20-16(13-24-14)12-22-9-7-19(8-10-22)17(11-18(23)21-19)15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-6,13,17H,7-12H2,1H3,(H,21,23);(H,6,7)
InChIKeyIHXLKPZWBMYAHH-UHFFFAOYSA-N
XLogP3.72
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,5R)-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-phenylpyrrolidine-3-carboxamide
CID 134805421
N-(2-fluorobenzyl)-3-{1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]piperidin-3-yl}propanamide
CID 16192253
N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1-(3-fluorobenzyl)-6-oxo-3-piperidinecarboxamide
CID 24790667
1-[2-(3-fluorophenyl)ethyl]-6-oxo-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]piperidine-3-carboxamide
CID 24793234
(3R,5R)-N-(3-fluorophenyl)-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide
CID 134805033
(3R,5R)-N,5-bis(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide
CID 134805041
(3R,5R)-5-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide
CID 134806091
US10195201, Example 2
CID 138752624
N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-6-oxo-1-[3-(trifluoromethyl)benzyl]-3-piperidinecarboxamide
CID 24793189
N-[[2-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]methyl]propanamide
CID 53149353
N-[[2-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]methyl]-2-methylpropanamide
CID 53149363
N-[(2-{1-[2-(4-Fluorophenyl)acetyl]piperidin-4-YL}-13-thiazol-4-YL)methyl]-2-methylpropanamide
CID 53149367

Frequently Asked Questions

What is the IUPAC name of 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (CID 118744029) is 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is Cc1nc(CN2CCC3(CC2)NC(=O)CC3c2ccccc2)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is IHXLKPZWBMYAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3OS.C2HF3O2/c1-14-20-16(13-24-14)12-22-9-7-19(8-10-22)17(11-18(23)21-19)15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-6,13,17H,7-12H2,1H3,(H,21,23);(H,6,7).
What are the key properties of 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 455.50 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).