[2-(5-methylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid

C20H23F3N4O3S — CID 155839257

IUPAC[2-(5-methylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2CCC3(CCN(C(=O)c4ccsc4)CC3)C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N4OS.C2HF3O2/c1-14-10-19-17(20-11-14)22-8-5-18(13-22)3-6-21(7-4-18)16(23)15-2-9-24-12-15;3-2(4,5)1(6)7/h2,9-12H,3-8,13H2,1H3;(H,6,7)
InChIKeyALILDXZGKCCEEX-UHFFFAOYSA-N
MW456.49 g/mol
LogP3.61
Rot. Bonds2

About [2-(5-methylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid

[2-(5-methylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155839257) has the molecular formula C20H23F3N4O3S and a molecular weight of 456.49 g/mol. Its IUPAC name is [2-(5-methylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[2-(5-methylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155839257
Molecular FormulaC20H23F3N4O3S
Molecular Weight456.49 g/mol
Exact Mass456.14
IUPAC Name[2-(5-methylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2CCC3(CCN(C(=O)c4ccsc4)CC3)C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N4OS.C2HF3O2/c1-14-10-19-17(20-11-14)22-8-5-18(13-22)3-6-21(7-4-18)16(23)15-2-9-24-12-15;3-2(4,5)1(6)7/h2,9-12H,3-8,13H2,1H3;(H,6,7)
InChIKeyALILDXZGKCCEEX-UHFFFAOYSA-N
XLogP3.61
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[7-(5-methylpyrimidin-2-yl)-2,7-diazaspiro[3.4]octan-2-yl]-thiophen-3-ylmethanone
CID 97472794
[8-(5-fluoropyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-2-yl]-thiophen-3-ylmethanone
CID 97449449
(9-methyl-2,9-diazaspiro[4.5]decan-2-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155856040
[(5S)-2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-7-yl]-thiophen-3-ylmethanone
CID 97450078
thiophen-3-yl-[2-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 155829071
[(3aR,6aS)-2-(5-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone
CID 97453114
9-(5-methylpyrimidin-2-yl)-4-thiophen-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118743030
[4-(methoxymethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-2-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155827685
[2-(1,3-thiazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone
CID 97369944
[4-methyl-4-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-thiophen-3-ylmethanone
CID 110114467
1-ethyl-4-(6-methyl-3-pyridinyl)-9-(thiophene-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
CID 155843367
furan-2-yl-(2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid
CID 155842296

Frequently Asked Questions

What is the IUPAC name of [2-(5-methylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [2-(5-methylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid (CID 155839257) is [2-(5-methylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [2-(5-methylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [2-(5-methylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid is Cc1cnc(N2CCC3(CCN(C(=O)c4ccsc4)CC3)C2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of [2-(5-methylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is ALILDXZGKCCEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4OS.C2HF3O2/c1-14-10-19-17(20-11-14)22-8-5-18(13-22)3-6-21(7-4-18)16(23)15-2-9-24-12-15;3-2(4,5)1(6)7/h2,9-12H,3-8,13H2,1H3;(H,6,7).
What are the key properties of [2-(5-methylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
[2-(5-methylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 456.49 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-methylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155839257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).