1,3-thiazol-4-yl-[9-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid

C20H24F3N3O3S2 — CID 155849345

IUPAC1,3-thiazol-4-yl-[9-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cscn1)N1CCC2(CCN(Cc3ccsc3)CC2)CC1
InChIInChI=1S/C18H23N3OS2.C2HF3O2/c22-17(16-13-24-14-19-16)21-8-4-18(5-9-21)2-6-20(7-3-18)11-15-1-10-23-12-15;3-2(4,5)1(6)7/h1,10,12-14H,2-9,11H2;(H,6,7)
InChIKeyAONPOEMJCMKSJZ-UHFFFAOYSA-N
MW475.56 g/mol
LogP4.36
Rot. Bonds3

About 1,3-thiazol-4-yl-[9-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid

1,3-thiazol-4-yl-[9-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155849345) has the molecular formula C20H24F3N3O3S2 and a molecular weight of 475.56 g/mol. Its IUPAC name is 1,3-thiazol-4-yl-[9-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1,3-thiazol-4-yl-[9-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155849345
Molecular FormulaC20H24F3N3O3S2
Molecular Weight475.56 g/mol
Exact Mass475.12
IUPAC Name1,3-thiazol-4-yl-[9-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cscn1)N1CCC2(CCN(Cc3ccsc3)CC2)CC1
InChIInChI=1S/C18H23N3OS2.C2HF3O2/c22-17(16-13-24-14-19-16)21-8-4-18(5-9-21)2-6-20(7-3-18)11-15-1-10-23-12-15;3-2(4,5)1(6)7/h1,10,12-14H,2-9,11H2;(H,6,7)
InChIKeyAONPOEMJCMKSJZ-UHFFFAOYSA-N
XLogP4.36
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[9-[(1-methylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 118743687
2-[[2-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155846253
[(5R)-7-[(4-phenylphenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-(1,3-thiazol-4-yl)methanone
CID 97473134
[7-[(4-phenylphenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-(1,3-thiazol-4-yl)methanone
CID 131661553
[9-[(5-methylfuran-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1,3-thiazol-4-yl)methanone
CID 97370681
[2-(1,3-thiazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone
CID 97369944
2-(pyridin-3-ylmethyl)-8-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 171705447
8-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155845816
1,4-dimethyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
CID 118742484
2-ethyl-8-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155841735
7-(pyridin-3-ylmethyl)-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)
CID 155854192
1'-(thiophen-3-ylmethyl)spiro[1H-indole-3,4'-piperidine]-2-one;2,2,2-trifluoroacetic acid
CID 155841078

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-4-yl-[9-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1,3-thiazol-4-yl-[9-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid (CID 155849345) is 1,3-thiazol-4-yl-[9-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1,3-thiazol-4-yl-[9-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1,3-thiazol-4-yl-[9-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cscn1)N1CCC2(CCN(Cc3ccsc3)CC2)CC1.
What is the InChIKey of 1,3-thiazol-4-yl-[9-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is AONPOEMJCMKSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3OS2.C2HF3O2/c22-17(16-13-24-14-19-16)21-8-4-18(5-9-21)2-6-20(7-3-18)11-15-1-10-23-12-15;3-2(4,5)1(6)7/h1,10,12-14H,2-9,11H2;(H,6,7).
What are the key properties of 1,3-thiazol-4-yl-[9-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid?
1,3-thiazol-4-yl-[9-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 475.56 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-4-yl-[9-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155849345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).