(8-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid

C20H22F3N3O4S — CID 155855024

IUPAC(8-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccsc1)N1CCOC2(CCCN(c3ccccn3)C2)C1
InChIInChI=1S/C18H21N3O2S.C2HF3O2/c22-17(15-5-11-24-12-15)21-9-10-23-18(14-21)6-3-8-20(13-18)16-4-1-2-7-19-16;3-2(4,5)1(6)7/h1-2,4-5,7,11-12H,3,6,8-10,13-14H2;(H,6,7)
InChIKeyKMBMQJCQOPGTTL-UHFFFAOYSA-N
MW457.47 g/mol
LogP3.29
Rot. Bonds2

About (8-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid

(8-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155855024) has the molecular formula C20H22F3N3O4S and a molecular weight of 457.47 g/mol. Its IUPAC name is (8-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(8-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155855024
Molecular FormulaC20H22F3N3O4S
Molecular Weight457.47 g/mol
Exact Mass457.13
IUPAC Name(8-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccsc1)N1CCOC2(CCCN(c3ccccn3)C2)C1
InChIInChI=1S/C18H21N3O2S.C2HF3O2/c22-17(15-5-11-24-12-15)21-9-10-23-18(14-21)6-3-8-20(13-18)16-4-1-2-7-19-16;3-2(4,5)1(6)7/h1-2,4-5,7,11-12H,3,6,8-10,13-14H2;(H,6,7)
InChIKeyKMBMQJCQOPGTTL-UHFFFAOYSA-N
XLogP3.29
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (8-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

(8-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)-thiophen-3-ylmethanone
CID 131649578
(2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)-thiophen-3-ylmethanone
CID 131642549
[(6S)-8-(6-methylpyridazin-3-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-thiophen-3-ylmethanone
CID 97492248
(1-methylpyrrol-2-yl)-(8-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)methanone
CID 155901251
[(4S)-4-(4-pyridin-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-3-ylmethanone
CID 125461881
[(3R,5S)-3-(pyridin-3-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155830003
pyrazin-2-yl-(8-pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)methanone
CID 131639207
pyridin-3-yl-(9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155844882
N-[[(3R)-3-hydroxy-1-pyridin-2-ylpiperidin-3-yl]methyl]-N-methylthiophene-3-carboxamide
CID 124996231
(6R)-8-(3-fluoro-2-pyridinyl)-4-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97396447
[(5S)-2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-7-yl]-thiophen-3-ylmethanone
CID 97450078
(9-methyl-2,9-diazaspiro[4.5]decan-2-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155856040

Frequently Asked Questions

What is the IUPAC name of (8-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (8-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid (CID 155855024) is (8-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (8-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (8-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccsc1)N1CCOC2(CCCN(c3ccccn3)C2)C1.
What is the InChIKey of (8-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is KMBMQJCQOPGTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S.C2HF3O2/c22-17(15-5-11-24-12-15)21-9-10-23-18(14-21)6-3-8-20(13-18)16-4-1-2-7-19-16;3-2(4,5)1(6)7/h1-2,4-5,7,11-12H,3,6,8-10,13-14H2;(H,6,7).
What are the key properties of (8-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
(8-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 457.47 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155855024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).