1-[4-[(5-methylthiophen-2-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid

C18H25F3N2O4S — CID 118743508

IUPAC1-[4-[(5-methylthiophen-2-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCCC2(CN(Cc3ccc(C)s3)CCO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2O2S.C2HF3O2/c1-13-4-5-15(21-13)10-17-8-9-20-16(11-17)6-3-7-18(12-16)14(2)19;3-2(4,5)1(6)7/h4-5H,3,6-12H2,1-2H3;(H,6,7)
InChIKeyKEKHQTLFMBRFKQ-UHFFFAOYSA-N
MW422.47 g/mol
LogP2.90
Rot. Bonds2

About 1-[4-[(5-methylthiophen-2-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid

1-[4-[(5-methylthiophen-2-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 118743508) has the molecular formula C18H25F3N2O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is 1-[4-[(5-methylthiophen-2-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[4-[(5-methylthiophen-2-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID118743508
Molecular FormulaC18H25F3N2O4S
Molecular Weight422.47 g/mol
Exact Mass422.15
IUPAC Name1-[4-[(5-methylthiophen-2-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCCC2(CN(Cc3ccc(C)s3)CCO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2O2S.C2HF3O2/c1-13-4-5-15(21-13)10-17-8-9-20-16(11-17)6-3-7-18(12-16)14(2)19;3-2(4,5)1(6)7/h4-5H,3,6-12H2,1-2H3;(H,6,7)
InChIKeyKEKHQTLFMBRFKQ-UHFFFAOYSA-N
XLogP2.90
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-[(5-methylthiophen-2-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

1-[4-[(5-Methylthiophen-2-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone
CID 118743509
[9-(2-Methoxyethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 118742303
1-(1-Ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
CID 118743043
1-[1-(2-Methoxyethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
CID 118743060
1-[3-[(5-Methylthiophen-2-yl)methyl]-8-oxa-3,11-diazaspiro[5.6]dodecan-11-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118744106
3-(4-Methylpiperazin-1-yl)-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746658
3-(4-Methylpiperazin-1-yl)-8-[(5-methylthiophen-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 118747192
2,2,2-Trifluoro-1-(9-((4-(2-hydroxyethyl)thiophen-2-yl)methyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)ethanone
CID 57989050
2,2-Difluoro-4-(5-methylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid
CID 67292068
[(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-prop-2-enyl-N-(thiophen-2-ylmethyl)carbamate;2,2,2-trifluoroacetate
CID 10139466
4-{3-Fluoro-1-[(5-methylthiophen-2-YL)methyl]piperidine-3-carbonyl}morpholine
CID 132448397
1-Methyl-9-[(5-methylthiophen-2-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155824544

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-methylthiophen-2-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[4-[(5-methylthiophen-2-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid (CID 118743508) is 1-[4-[(5-methylthiophen-2-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[4-[(5-methylthiophen-2-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[4-[(5-methylthiophen-2-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid is CC(=O)N1CCCC2(CN(Cc3ccc(C)s3)CCO2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[4-[(5-methylthiophen-2-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is KEKHQTLFMBRFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S.C2HF3O2/c1-13-4-5-15(21-13)10-17-8-9-20-16(11-17)6-3-7-18(12-16)14(2)19;3-2(4,5)1(6)7/h4-5H,3,6-12H2,1-2H3;(H,6,7).
What are the key properties of 1-[4-[(5-methylthiophen-2-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid?
1-[4-[(5-methylthiophen-2-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 422.47 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-methylthiophen-2-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).