2-(oxan-4-yl)-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)

C22H30F6N2O6S — CID 118746849

IUPAC2-(oxan-4-yl)-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2CCOCC3(CCN(C4CCOCC4)C3)C2)c1
InChIInChI=1S/C18H28N2O2S.2C2HF3O2/c1-2-17(23-11-1)12-19-7-10-22-15-18(13-19)5-6-20(14-18)16-3-8-21-9-4-16;2*3-2(4,5)1(6)7/h1-2,11,16H,3-10,12-15H2;2*(H,6,7)
InChIKeyRYDUIVYZCCXNSU-UHFFFAOYSA-N
MW564.55 g/mol
LogP3.72
Rot. Bonds3

About 2-(oxan-4-yl)-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)

2-(oxan-4-yl)-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746849) has the molecular formula C22H30F6N2O6S and a molecular weight of 564.55 g/mol. Its IUPAC name is 2-(oxan-4-yl)-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-(oxan-4-yl)-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746849
Molecular FormulaC22H30F6N2O6S
Molecular Weight564.55 g/mol
Exact Mass564.17
IUPAC Name2-(oxan-4-yl)-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2CCOCC3(CCN(C4CCOCC4)C3)C2)c1
InChIInChI=1S/C18H28N2O2S.2C2HF3O2/c1-2-17(23-11-1)12-19-7-10-22-15-18(13-19)5-6-20(14-18)16-3-8-21-9-4-16;2*3-2(4,5)1(6)7/h1-2,11,16H,3-10,12-15H2;2*(H,6,7)
InChIKeyRYDUIVYZCCXNSU-UHFFFAOYSA-N
XLogP3.72
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.55
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(Oxan-4-yl)-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 118746850
N-cyclopropyl-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid
CID 118743370
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
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
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
8-Propan-2-yl-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 118746261
(5aS,8aS)-7-(oxan-4-yl)-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
CID 127021487
(4aR,7aS)-4-(oxolan-2-ylmethyl)-6-(thiophen-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 127021516
(5aS,8aS)-4-(2-methoxyethyl)-7-[(3-methylthiophen-2-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
CID 127021643
(4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 127022321

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yl)-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-(oxan-4-yl)-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) (CID 118746849) is 2-(oxan-4-yl)-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-(oxan-4-yl)-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-(oxan-4-yl)-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2CCOCC3(CCN(C4CCOCC4)C3)C2)c1.
What is the InChIKey of 2-(oxan-4-yl)-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is RYDUIVYZCCXNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2S.2C2HF3O2/c1-2-17(23-11-1)12-19-7-10-22-15-18(13-19)5-6-20(14-18)16-3-8-21-9-4-16;2*3-2(4,5)1(6)7/h1-2,11,16H,3-10,12-15H2;2*(H,6,7).
What are the key properties of 2-(oxan-4-yl)-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
2-(oxan-4-yl)-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 564.55 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yl)-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).