1-methyl-9-(thiophen-2-ylmethyl)-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

C19H26F6N2O4S — CID 155852550

IUPAC1-methyl-9-(thiophen-2-ylmethyl)-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCCCC12CCN(Cc1cccs1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N2S.2C2HF3O2/c1-16-9-3-2-6-15(16)7-10-17(11-8-15)13-14-5-4-12-18-14;2*3-2(4,5)1(6)7/h4-5,12H,2-3,6-11,13H2,1H3;2*(H,6,7)
InChIKeyIUMBOIORQMXOTN-UHFFFAOYSA-N
MW492.48 g/mol
LogP4.47
Rot. Bonds2

About 1-methyl-9-(thiophen-2-ylmethyl)-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

1-methyl-9-(thiophen-2-ylmethyl)-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155852550) has the molecular formula C19H26F6N2O4S and a molecular weight of 492.48 g/mol. Its IUPAC name is 1-methyl-9-(thiophen-2-ylmethyl)-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-methyl-9-(thiophen-2-ylmethyl)-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155852550
Molecular FormulaC19H26F6N2O4S
Molecular Weight492.48 g/mol
Exact Mass492.15
IUPAC Name1-methyl-9-(thiophen-2-ylmethyl)-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCCCC12CCN(Cc1cccs1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N2S.2C2HF3O2/c1-16-9-3-2-6-15(16)7-10-17(11-8-15)13-14-5-4-12-18-14;2*3-2(4,5)1(6)7/h4-5,12H,2-3,6-11,13H2,1H3;2*(H,6,7)
InChIKeyIUMBOIORQMXOTN-UHFFFAOYSA-N
XLogP4.47
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.48
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-methyl-9-(thiophen-2-ylmethyl)-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

1-methyl-9-(pyridin-2-ylmethyl)-1,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155846398
2-methyl-1-phenyl-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155841350
1-(pyridin-4-ylmethyl)-9-(thiophen-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155825671
1-methyl-4-pyridin-4-yl-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155843077
1-[(3-methylphenyl)methyl]-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155829525
13-acetyl-3-methyl-9-(thiophen-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
CID 155829333
(5R,9R)-9-(methoxymethyl)-7-methyl-2-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155851278
3,9-bis(thiophen-2-ylmethyl)-3,9-diazaspiro[5.5]undecane
CID 97370579
1-(thiophen-2-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710730
(2-methylfuran-3-yl)-[2-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 118743472
4-phenyl-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118744188
[4-methyl-1-(thiophen-2-ylmethyl)piperidin-4-yl]methanol
CID 104695288

Frequently Asked Questions

What is the IUPAC name of 1-methyl-9-(thiophen-2-ylmethyl)-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-methyl-9-(thiophen-2-ylmethyl)-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (CID 155852550) is 1-methyl-9-(thiophen-2-ylmethyl)-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-methyl-9-(thiophen-2-ylmethyl)-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-methyl-9-(thiophen-2-ylmethyl)-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is CN1CCCCC12CCN(Cc1cccs1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-methyl-9-(thiophen-2-ylmethyl)-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is IUMBOIORQMXOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2S.2C2HF3O2/c1-16-9-3-2-6-15(16)7-10-17(11-8-15)13-14-5-4-12-18-14;2*3-2(4,5)1(6)7/h4-5,12H,2-3,6-11,13H2,1H3;2*(H,6,7).
What are the key properties of 1-methyl-9-(thiophen-2-ylmethyl)-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
1-methyl-9-(thiophen-2-ylmethyl)-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 492.48 g/mol, XLogP of 4.47, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-9-(thiophen-2-ylmethyl)-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155852550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).