(1-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid

C17H23F3N2O4S — CID 155847903

IUPAC(1-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCCN1CCOCC12CCN(C(=O)c1cccs1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N2O2S.C2HF3O2/c1-2-17-9-10-19-12-15(17)5-7-16(8-6-15)14(18)13-4-3-11-20-13;3-2(4,5)1(6)7/h3-4,11H,2,5-10,12H2,1H3;(H,6,7)
InChIKeyKGMPWHVMNIWRNN-UHFFFAOYSA-N
MW408.44 g/mol
LogP2.71
Rot. Bonds2

About (1-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid

(1-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155847903) has the molecular formula C17H23F3N2O4S and a molecular weight of 408.44 g/mol. Its IUPAC name is (1-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155847903
Molecular FormulaC17H23F3N2O4S
Molecular Weight408.44 g/mol
Exact Mass408.13
IUPAC Name(1-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCCN1CCOCC12CCN(C(=O)c1cccs1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N2O2S.C2HF3O2/c1-2-17-9-10-19-12-15(17)5-7-16(8-6-15)14(18)13-4-3-11-20-13;3-2(4,5)1(6)7/h3-4,11H,2,5-10,12H2,1H3;(H,6,7)
InChIKeyKGMPWHVMNIWRNN-UHFFFAOYSA-N
XLogP2.71
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-(3-fluorophenyl)methanone
CID 97491866
(4,4-diethylpiperidin-1-yl)-thiophen-2-ylmethanone
CID 64592496
2-(2-methylpyrazol-3-yl)-8-(thiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155865320
4-[(6-methyl-2-pyridinyl)methyl]-9-(thiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155829039
4-propyl-1-(thiophene-2-carbonyl)piperidine-4-carboxylic acid
CID 63125245
[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155838369
1-(2-methoxyethyl)-9-(1,3-thiazol-2-yl)-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118744727
2-pyridin-3-yl-1-[3-(thiophene-2-carbonyl)-3,9-diazaspiro[5.5]undecan-9-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155833316
(1-methyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 171696044
[1-(cyclopropylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-(1H-indol-5-yl)methanone;2,2,2-trifluoroacetic acid
CID 155849715
(7-ethyl-3-phenylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl)-thiophen-2-ylmethanone
CID 97361072
(4-methylpiperazin-1-yl)-thiophen-2-ylmethanone;propane
CID 142296627

Frequently Asked Questions

What is the IUPAC name of (1-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (1-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 155847903) is (1-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid is CCN1CCOCC12CCN(C(=O)c1cccs1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of (1-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is KGMPWHVMNIWRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S.C2HF3O2/c1-2-17-9-10-19-12-15(17)5-7-16(8-6-15)14(18)13-4-3-11-20-13;3-2(4,5)1(6)7/h3-4,11H,2,5-10,12H2,1H3;(H,6,7).
What are the key properties of (1-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
(1-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 408.44 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155847903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).