2-ethyl-7-(2-methylpropanoyl)-10-[(5-methylthiophen-2-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid

C22H32F3N3O4S — CID 155841072

IUPAC2-ethyl-7-(2-methylpropanoyl)-10-[(5-methylthiophen-2-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESCCN1CC2(CC1=O)CN(Cc1ccc(C)s1)CCN(C(=O)C(C)C)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C20H31N3O2S.C2HF3O2/c1-5-22-13-20(10-18(22)24)12-21(11-17-7-6-16(4)26-17)8-9-23(14-20)19(25)15(2)3;3-2(4,5)1(6)7/h6-7,15H,5,8-14H2,1-4H3;(H,6,7)
InChIKeyFTFHKCCFPIDUMQ-UHFFFAOYSA-N
MW491.58 g/mol
LogP3.23
Rot. Bonds4

About 2-ethyl-7-(2-methylpropanoyl)-10-[(5-methylthiophen-2-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid

2-ethyl-7-(2-methylpropanoyl)-10-[(5-methylthiophen-2-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 155841072) has the molecular formula C22H32F3N3O4S and a molecular weight of 491.58 g/mol. Its IUPAC name is 2-ethyl-7-(2-methylpropanoyl)-10-[(5-methylthiophen-2-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-ethyl-7-(2-methylpropanoyl)-10-[(5-methylthiophen-2-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
PubChem CID155841072
Molecular FormulaC22H32F3N3O4S
Molecular Weight491.58 g/mol
Exact Mass491.21
IUPAC Name2-ethyl-7-(2-methylpropanoyl)-10-[(5-methylthiophen-2-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESCCN1CC2(CC1=O)CN(Cc1ccc(C)s1)CCN(C(=O)C(C)C)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C20H31N3O2S.C2HF3O2/c1-5-22-13-20(10-18(22)24)12-21(11-17-7-6-16(4)26-17)8-9-23(14-20)19(25)15(2)3;3-2(4,5)1(6)7/h6-7,15H,5,8-14H2,1-4H3;(H,6,7)
InChIKeyFTFHKCCFPIDUMQ-UHFFFAOYSA-N
XLogP3.23
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.58
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-ethyl-7-(2-methylpropanoyl)-10-[(5-methylthiophen-2-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-methyl-1-[4-[(5-methylthiophen-2-yl)methyl]piperazin-1-yl]propan-1-one
CID 162374363
(5R)-2-ethyl-10-(furan-2-ylmethyl)-7-(2-methylpropanoyl)-2,7,10-triazaspiro[4.6]undecan-3-one
CID 97360197
(5S)-10-acetyl-2-methyl-7-[(5-methylthiophen-2-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one
CID 97360072
2-methyl-7-[(5-methylthiophen-2-yl)methyl]-3-oxo-N-propan-2-yl-2,7,10-triazaspiro[4.6]undecane-10-carboxamide
CID 131647679
2-ethyl-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155834850
7-[(5-methylthiophen-2-yl)methyl]-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
CID 171696458
2-ethyl-N,N-dimethyl-3-oxo-10-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecane-7-carboxamide;2,2,2-trifluoroacetic acid
CID 155829955
2-ethyl-N,N-dimethyl-3-oxo-10-(pyridin-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecane-7-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155833183
2-ethyl-7-(2-methylpropanoyl)-10-propan-2-yl-2,7,10-triazaspiro[4.6]undecan-3-one
CID 155876784
2-methyl-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155834773
2-[(5-methylthiophen-2-yl)methyl]-7-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)
CID 155829044
(5R)-2-ethyl-3-oxo-N-phenyl-10-(thiophen-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecane-7-carboxamide
CID 97360284

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7-(2-methylpropanoyl)-10-[(5-methylthiophen-2-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-ethyl-7-(2-methylpropanoyl)-10-[(5-methylthiophen-2-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid (CID 155841072) is 2-ethyl-7-(2-methylpropanoyl)-10-[(5-methylthiophen-2-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-ethyl-7-(2-methylpropanoyl)-10-[(5-methylthiophen-2-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-ethyl-7-(2-methylpropanoyl)-10-[(5-methylthiophen-2-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid is CCN1CC2(CC1=O)CN(Cc1ccc(C)s1)CCN(C(=O)C(C)C)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-ethyl-7-(2-methylpropanoyl)-10-[(5-methylthiophen-2-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is FTFHKCCFPIDUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2S.C2HF3O2/c1-5-22-13-20(10-18(22)24)12-21(11-17-7-6-16(4)26-17)8-9-23(14-20)19(25)15(2)3;3-2(4,5)1(6)7/h6-7,15H,5,8-14H2,1-4H3;(H,6,7).
What are the key properties of 2-ethyl-7-(2-methylpropanoyl)-10-[(5-methylthiophen-2-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid?
2-ethyl-7-(2-methylpropanoyl)-10-[(5-methylthiophen-2-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 491.58 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-(2-methylpropanoyl)-10-[(5-methylthiophen-2-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155841072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).