N-methyl-N-[[7-(thiophen-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)

C22H32F6N2O6S — CID 155828898

IUPACN-methyl-N-[[7-(thiophen-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)N(C)CC1COC2(COCCN(Cc3cccs3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H30N2O2S.2C2HF3O2/c1-15(2)19(3)10-16-9-18(22-12-16)13-20(6-7-21-14-18)11-17-5-4-8-23-17;2*3-2(4,5)1(6)7/h4-5,8,15-16H,6-7,9-14H2,1-3H3;2*(H,6,7)
InChIKeyJGRPOEOSRQFRAN-UHFFFAOYSA-N
MW566.56 g/mol
LogP3.96
Rot. Bonds5

About N-methyl-N-[[7-(thiophen-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)

N-methyl-N-[[7-(thiophen-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155828898) has the molecular formula C22H32F6N2O6S and a molecular weight of 566.56 g/mol. Its IUPAC name is N-methyl-N-[[7-(thiophen-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-methyl-N-[[7-(thiophen-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155828898
Molecular FormulaC22H32F6N2O6S
Molecular Weight566.56 g/mol
Exact Mass566.19
IUPAC NameN-methyl-N-[[7-(thiophen-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)N(C)CC1COC2(COCCN(Cc3cccs3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H30N2O2S.2C2HF3O2/c1-15(2)19(3)10-16-9-18(22-12-16)13-20(6-7-21-14-18)11-17-5-4-8-23-17;2*3-2(4,5)1(6)7/h4-5,8,15-16H,6-7,9-14H2,1-3H3;2*(H,6,7)
InChIKeyJGRPOEOSRQFRAN-UHFFFAOYSA-N
XLogP3.96
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.56
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-methyl-N-[[7-(thiophen-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[7-[(4-fluorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]-N-methylpropan-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155841860
3-(pyrrolidin-1-ylmethyl)-7-(thiophen-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155839283
N-methyl-N-[[(3R,5R)-7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]propan-2-amine
CID 98814668
N-methyl-N-[[(3R,5S)-7-(pyridin-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]propan-2-amine
CID 124519988
8-methylsulfonyl-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 155845848
1-[7-[(4-fluorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)
CID 155837220
N-[[(3S,5S)-7-[(4-methoxyphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]-N-methylpropan-2-amine
CID 97375228
2-(5-fluoro-2-pyridinyl)-1-[3-[[methyl(propan-2-yl)amino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone;2,2,2-trifluoroacetic acid
CID 171693585
N,N-dimethyl-2-[[(3R,5S)-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-yl]oxy]acetamide;2,2,2-trifluoroacetic acid
CID 155828495
furan-2-yl-[3-[[methyl(propan-2-yl)amino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone
CID 131640209
furan-2-yl-[(3R,5R)-3-[[methyl(propan-2-yl)amino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone
CID 98814692
10-cyclopropylsulfonyl-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
CID 155834780

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[7-(thiophen-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-methyl-N-[[7-(thiophen-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 155828898) is N-methyl-N-[[7-(thiophen-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-methyl-N-[[7-(thiophen-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-methyl-N-[[7-(thiophen-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid) is CC(C)N(C)CC1COC2(COCCN(Cc3cccs3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-methyl-N-[[7-(thiophen-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is JGRPOEOSRQFRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O2S.2C2HF3O2/c1-15(2)19(3)10-16-9-18(22-12-16)13-20(6-7-21-14-18)11-17-5-4-8-23-17;2*3-2(4,5)1(6)7/h4-5,8,15-16H,6-7,9-14H2,1-3H3;2*(H,6,7).
What are the key properties of N-methyl-N-[[7-(thiophen-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)?
N-methyl-N-[[7-(thiophen-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 566.56 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[7-(thiophen-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155828898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).