[3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid

C21H30F3N3O4S — CID 155825876

IUPAC[3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1ccsc1C(=O)N1CCC2(CC1)CC(N1CCN(C)CC1)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29N3O2S.C2HF3O2/c1-15-3-12-25-17(15)18(23)22-6-4-19(5-7-22)13-16(14-24-19)21-10-8-20(2)9-11-21;3-2(4,5)1(6)7/h3,12,16H,4-11,13-14H2,1-2H3;(H,6,7)
InChIKeyVIXSIENJRYGHMX-UHFFFAOYSA-N
MW477.55 g/mol
LogP2.70
Rot. Bonds2

About [3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid

[3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155825876) has the molecular formula C21H30F3N3O4S and a molecular weight of 477.55 g/mol. Its IUPAC name is [3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155825876
Molecular FormulaC21H30F3N3O4S
Molecular Weight477.55 g/mol
Exact Mass477.19
IUPAC Name[3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1ccsc1C(=O)N1CCC2(CC1)CC(N1CCN(C)CC1)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29N3O2S.C2HF3O2/c1-15-3-12-25-17(15)18(23)22-6-4-19(5-7-22)13-16(14-24-19)21-10-8-20(2)9-11-21;3-2(4,5)1(6)7/h3,12,16H,4-11,13-14H2,1-2H3;(H,6,7)
InChIKeyVIXSIENJRYGHMX-UHFFFAOYSA-N
XLogP2.70
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(6-methyl-2-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 171694345
(3-methylthiophen-2-yl)-(3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid
CID 155837829
[3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridin-2-ylmethanone
CID 131650153
(3-methylthiophen-2-yl)-(4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone
CID 91918087
1-[(5S,9R)-2-(3-methylthiophene-2-carbonyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]pyrrolidin-2-one
CID 124912452
(4-methylphenyl)-[(3S)-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 97385574
[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-(3-methylthiophen-2-yl)methanone
CID 171915962
3-(4-methylpiperazin-1-yl)-8-(1,3-thiazol-2-yl)-1-oxa-8-azaspiro[4.5]decane
CID 131641802
[4-(dimethylamino)phenyl]-(3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 131648723
1-(3-methylthiophene-2-carbonyl)piperidine-4-carboxylic acid
CID 24704942
(3S)-3-(4-methylpiperazin-1-yl)-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane
CID 97372125
13-(2-methoxyethyl)-3-methyl-9-(3-methylthiophene-2-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
CID 155836000

Frequently Asked Questions

What is the IUPAC name of [3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 155825876) is [3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid is Cc1ccsc1C(=O)N1CCC2(CC1)CC(N1CCN(C)CC1)CO2.O=C(O)C(F)(F)F.
What is the InChIKey of [3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is VIXSIENJRYGHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2S.C2HF3O2/c1-15-3-12-25-17(15)18(23)22-6-4-19(5-7-22)13-16(14-24-19)21-10-8-20(2)9-11-21;3-2(4,5)1(6)7/h3,12,16H,4-11,13-14H2,1-2H3;(H,6,7).
What are the key properties of [3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid?
[3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 477.55 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155825876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).