1-methyl-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid

C17H23F3N2O3S — CID 118742309

IUPAC1-methyl-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESCN1C(=O)CCCC12CCCN(Cc1cccs1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N2OS.C2HF3O2/c1-16-14(18)6-2-7-15(16)8-4-9-17(12-15)11-13-5-3-10-19-13;3-2(4,5)1(6)7/h3,5,10H,2,4,6-9,11-12H2,1H3;(H,6,7)
InChIKeyNPNNBTHKFGWCQL-UHFFFAOYSA-N
MW392.44 g/mol
LogP3.36
Rot. Bonds2

About 1-methyl-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid

1-methyl-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 118742309) has the molecular formula C17H23F3N2O3S and a molecular weight of 392.44 g/mol. Its IUPAC name is 1-methyl-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-methyl-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
PubChem CID118742309
Molecular FormulaC17H23F3N2O3S
Molecular Weight392.44 g/mol
Exact Mass392.14
IUPAC Name1-methyl-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESCN1C(=O)CCCC12CCCN(Cc1cccs1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N2OS.C2HF3O2/c1-16-14(18)6-2-7-15(16)8-4-9-17(12-15)11-13-5-3-10-19-13;3-2(4,5)1(6)7/h3,5,10H,2,4,6-9,11-12H2,1H3;(H,6,7)
InChIKeyNPNNBTHKFGWCQL-UHFFFAOYSA-N
XLogP3.36
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-methyl-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid (CID 118742309) is 1-methyl-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-methyl-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-methyl-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid is CN1C(=O)CCCC12CCCN(Cc1cccs1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-methyl-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is NPNNBTHKFGWCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS.C2HF3O2/c1-16-14(18)6-2-7-15(16)8-4-9-17(12-15)11-13-5-3-10-19-13;3-2(4,5)1(6)7/h3,5,10H,2,4,6-9,11-12H2,1H3;(H,6,7).
What are the key properties of 1-methyl-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?
1-methyl-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 392.44 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).