1-[3-[(5-methylthiophen-2-yl)methyl]-8-oxa-3,11-diazaspiro[5.6]dodecan-11-yl]ethanone;2,2,2-trifluoroacetic acid

C19H27F3N2O4S — CID 118744106

IUPAC1-[3-[(5-methylthiophen-2-yl)methyl]-8-oxa-3,11-diazaspiro[5.6]dodecan-11-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCOCC2(CCN(Cc3ccc(C)s3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2O2S.C2HF3O2/c1-14-3-4-16(22-14)11-18-7-5-17(6-8-18)12-19(15(2)20)9-10-21-13-17;3-2(4,5)1(6)7/h3-4H,5-13H2,1-2H3;(H,6,7)
InChIKeyTUCZSEYOIBDKSG-UHFFFAOYSA-N
MW436.50 g/mol
LogP3.15
Rot. Bonds2

About 1-[3-[(5-methylthiophen-2-yl)methyl]-8-oxa-3,11-diazaspiro[5.6]dodecan-11-yl]ethanone;2,2,2-trifluoroacetic acid

1-[3-[(5-methylthiophen-2-yl)methyl]-8-oxa-3,11-diazaspiro[5.6]dodecan-11-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 118744106) has the molecular formula C19H27F3N2O4S and a molecular weight of 436.50 g/mol. Its IUPAC name is 1-[3-[(5-methylthiophen-2-yl)methyl]-8-oxa-3,11-diazaspiro[5.6]dodecan-11-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[3-[(5-methylthiophen-2-yl)methyl]-8-oxa-3,11-diazaspiro[5.6]dodecan-11-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID118744106
Molecular FormulaC19H27F3N2O4S
Molecular Weight436.50 g/mol
Exact Mass436.16
IUPAC Name1-[3-[(5-methylthiophen-2-yl)methyl]-8-oxa-3,11-diazaspiro[5.6]dodecan-11-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCOCC2(CCN(Cc3ccc(C)s3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2O2S.C2HF3O2/c1-14-3-4-16(22-14)11-18-7-5-17(6-8-18)12-19(15(2)20)9-10-21-13-17;3-2(4,5)1(6)7/h3-4H,5-13H2,1-2H3;(H,6,7)
InChIKeyTUCZSEYOIBDKSG-UHFFFAOYSA-N
XLogP3.15
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[3-[(5-methylthiophen-2-yl)methyl]-8-oxa-3,11-diazaspiro[5.6]dodecan-11-yl]ethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

1-[3-[(5-Methylthiophen-2-yl)methyl]-8-oxa-3,11-diazaspiro[5.6]dodecan-11-yl]ethanone
CID 97502771
1-[2-(2-Methoxyethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
CID 118743053
3-Methoxy-1-[2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]propan-1-one;2,2,2-trifluoroacetic acid
CID 118743372
2-Methoxy-1-[2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118743376
Pyrrolidin-1-yl-[2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methanone;2,2,2-trifluoroacetic acid
CID 118743386
2-(2-Methoxyethyl)-8-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118743505
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
4-[(5-Methylthiophen-2-yl)methyl]-8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 118746259
2-(Oxan-4-yl)-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746849
(5aS,8aS)-7-[(5-methylthiophen-2-yl)methyl]-4-(oxan-4-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
CID 127022828
1-[(5aR,9aS)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
CID 127023705
1-[(5aR,9aS)-4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
CID 127023707

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5-methylthiophen-2-yl)methyl]-8-oxa-3,11-diazaspiro[5.6]dodecan-11-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is 1-[3-[(5-methylthiophen-2-yl)methyl]-8-oxa-3,11-diazaspiro[5.6]dodecan-11-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[3-[(5-methylthiophen-2-yl)methyl]-8-oxa-3,11-diazaspiro[5.6]dodecan-11-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[3-[(5-methylthiophen-2-yl)methyl]-8-oxa-3,11-diazaspiro[5.6]dodecan-11-yl]ethanone;2,2,2-trifluoroacetic acid is CC(=O)N1CCOCC2(CCN(Cc3ccc(C)s3)CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[3-[(5-methylthiophen-2-yl)methyl]-8-oxa-3,11-diazaspiro[5.6]dodecan-11-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is TUCZSEYOIBDKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2S.C2HF3O2/c1-14-3-4-16(22-14)11-18-7-5-17(6-8-18)12-19(15(2)20)9-10-21-13-17;3-2(4,5)1(6)7/h3-4H,5-13H2,1-2H3;(H,6,7).
What are the key properties of 1-[3-[(5-methylthiophen-2-yl)methyl]-8-oxa-3,11-diazaspiro[5.6]dodecan-11-yl]ethanone;2,2,2-trifluoroacetic acid?
1-[3-[(5-methylthiophen-2-yl)methyl]-8-oxa-3,11-diazaspiro[5.6]dodecan-11-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 436.50 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5-methylthiophen-2-yl)methyl]-8-oxa-3,11-diazaspiro[5.6]dodecan-11-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).