N-methyl-7-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)

C24H29F6N3O5S — CID 155854784

IUPACN-methyl-7-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CN2CCC3(CC(N(C)Cc4ccccn4)CO3)C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27N3OS.2C2HF3O2/c1-16-6-7-19(25-16)13-23-10-8-20(15-23)11-18(14-24-20)22(2)12-17-5-3-4-9-21-17;2*3-2(4,5)1(6)7/h3-7,9,18H,8,10-15H2,1-2H3;2*(H,6,7)
InChIKeyDVOFIHIUWYHSTB-UHFFFAOYSA-N
MW585.57 g/mol
LogP4.58
Rot. Bonds5

About N-methyl-7-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)

N-methyl-7-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155854784) has the molecular formula C24H29F6N3O5S and a molecular weight of 585.57 g/mol. Its IUPAC name is N-methyl-7-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-methyl-7-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155854784
Molecular FormulaC24H29F6N3O5S
Molecular Weight585.57 g/mol
Exact Mass585.17
IUPAC NameN-methyl-7-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CN2CCC3(CC(N(C)Cc4ccccn4)CO3)C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27N3OS.2C2HF3O2/c1-16-6-7-19(25-16)13-23-10-8-20(15-23)11-18(14-24-20)22(2)12-17-5-3-4-9-21-17;2*3-2(4,5)1(6)7/h3-7,9,18H,8,10-15H2,1-2H3;2*(H,6,7)
InChIKeyDVOFIHIUWYHSTB-UHFFFAOYSA-N
XLogP4.58
TPSA103.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.57
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-methyl-7-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-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-methyl-8-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 171689993
(3S,5S)-N-methyl-7-[(5-methylthiophen-2-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 124521817
N-methyl-7-(5-methylpyrimidin-2-yl)-N-(pyridin-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid
CID 155857780
(3R,5R)-N-methyl-7-[(3-methylimidazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 98778078
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
(3S,5S)-7-(pyridin-2-ylmethyl)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
CID 171696435
1'-[(5-methylthiophen-2-yl)methyl]-2-(pyridin-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;bis(2,2,2-trifluoroacetic acid)
CID 155859902
[3-[methyl(pyridin-2-ylmethyl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(1H-pyrrol-2-yl)methanone
CID 134074887
[3-[methyl(pyridin-2-ylmethyl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone
CID 134074886
4,9-bis(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 171693125
cyclopropyl-[(3R,5S)-3-[methyl(pyridin-2-ylmethyl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 124818809
N-methyl-N,8-bis(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)
CID 171697216

Frequently Asked Questions

What is the IUPAC name of N-methyl-7-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-methyl-7-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid) (CID 155854784) is N-methyl-7-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-methyl-7-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-methyl-7-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(CN2CCC3(CC(N(C)Cc4ccccn4)CO3)C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-methyl-7-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is DVOFIHIUWYHSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3OS.2C2HF3O2/c1-16-6-7-19(25-16)13-23-10-8-20(15-23)11-18(14-24-20)22(2)12-17-5-3-4-9-21-17;2*3-2(4,5)1(6)7/h3-7,9,18H,8,10-15H2,1-2H3;2*(H,6,7).
What are the key properties of N-methyl-7-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)?
N-methyl-7-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 585.57 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-7-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155854784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).