1-methyl-9-[(5-methylthiophen-2-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

C19H26F6N2O5S — CID 155824544

IUPAC1-methyl-9-[(5-methylthiophen-2-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CN2CCC3(CC2)COCCN3C)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N2OS.2C2HF3O2/c1-13-3-4-14(19-13)11-17-7-5-15(6-8-17)12-18-10-9-16(15)2;2*3-2(4,5)1(6)7/h3-4H,5-12H2,1-2H3;2*(H,6,7)
InChIKeyRFWFNKBJZWLDQR-UHFFFAOYSA-N
MW508.48 g/mol
LogP3.62
Rot. Bonds2

About 1-methyl-9-[(5-methylthiophen-2-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

1-methyl-9-[(5-methylthiophen-2-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155824544) has the molecular formula C19H26F6N2O5S and a molecular weight of 508.48 g/mol. Its IUPAC name is 1-methyl-9-[(5-methylthiophen-2-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-methyl-9-[(5-methylthiophen-2-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155824544
Molecular FormulaC19H26F6N2O5S
Molecular Weight508.48 g/mol
Exact Mass508.15
IUPAC Name1-methyl-9-[(5-methylthiophen-2-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CN2CCC3(CC2)COCCN3C)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N2OS.2C2HF3O2/c1-13-3-4-14(19-13)11-17-7-5-15(6-8-17)12-18-10-9-16(15)2;2*3-2(4,5)1(6)7/h3-4H,5-12H2,1-2H3;2*(H,6,7)
InChIKeyRFWFNKBJZWLDQR-UHFFFAOYSA-N
XLogP3.62
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.48
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-9-[(5-methylthiophen-2-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-methyl-9-[(5-methylthiophen-2-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (CID 155824544) is 1-methyl-9-[(5-methylthiophen-2-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-methyl-9-[(5-methylthiophen-2-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-methyl-9-[(5-methylthiophen-2-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(CN2CCC3(CC2)COCCN3C)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-methyl-9-[(5-methylthiophen-2-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is RFWFNKBJZWLDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2OS.2C2HF3O2/c1-13-3-4-14(19-13)11-17-7-5-15(6-8-17)12-18-10-9-16(15)2;2*3-2(4,5)1(6)7/h3-4H,5-12H2,1-2H3;2*(H,6,7).
What are the key properties of 1-methyl-9-[(5-methylthiophen-2-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
1-methyl-9-[(5-methylthiophen-2-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 508.48 g/mol, XLogP of 3.62, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-9-[(5-methylthiophen-2-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155824544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).