N-[2-[2-[(5-methylthiophen-2-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]ethanesulfonamide;2,2,2-trifluoroacetic acid

C18H27F3N2O5S2 — CID 155860626

IUPACN-[2-[2-[(5-methylthiophen-2-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]ethanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)NCCC1CCOC12CN(Cc1ccc(C)s1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N2O3S2.C2HF3O2/c1-3-23(19,20)17-8-6-14-7-9-21-16(14)11-18(12-16)10-15-5-4-13(2)22-15;3-2(4,5)1(6)7/h4-5,14,17H,3,6-12H2,1-2H3;(H,6,7)
InChIKeyFNKZACXJVXEOAG-UHFFFAOYSA-N
MW472.55 g/mol
LogP2.61
Rot. Bonds7

About N-[2-[2-[(5-methylthiophen-2-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]ethanesulfonamide;2,2,2-trifluoroacetic acid

N-[2-[2-[(5-methylthiophen-2-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]ethanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155860626) has the molecular formula C18H27F3N2O5S2 and a molecular weight of 472.55 g/mol. Its IUPAC name is N-[2-[2-[(5-methylthiophen-2-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]ethanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-[2-[(5-methylthiophen-2-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]ethanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID155860626
Molecular FormulaC18H27F3N2O5S2
Molecular Weight472.55 g/mol
Exact Mass472.13
IUPAC NameN-[2-[2-[(5-methylthiophen-2-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]ethanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)NCCC1CCOC12CN(Cc1ccc(C)s1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N2O3S2.C2HF3O2/c1-3-23(19,20)17-8-6-14-7-9-21-16(14)11-18(12-16)10-15-5-4-13(2)22-15;3-2(4,5)1(6)7/h4-5,14,17H,3,6-12H2,1-2H3;(H,6,7)
InChIKeyFNKZACXJVXEOAG-UHFFFAOYSA-N
XLogP2.61
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[2-[2-[(5-methylthiophen-2-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]ethanesulfonamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(5-methylthiophen-2-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]ethanesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-[2-[(5-methylthiophen-2-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]ethanesulfonamide;2,2,2-trifluoroacetic acid (CID 155860626) is N-[2-[2-[(5-methylthiophen-2-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]ethanesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-[2-[(5-methylthiophen-2-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]ethanesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-[2-[(5-methylthiophen-2-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]ethanesulfonamide;2,2,2-trifluoroacetic acid is CCS(=O)(=O)NCCC1CCOC12CN(Cc1ccc(C)s1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-[2-[(5-methylthiophen-2-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]ethanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is FNKZACXJVXEOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3S2.C2HF3O2/c1-3-23(19,20)17-8-6-14-7-9-21-16(14)11-18(12-16)10-15-5-4-13(2)22-15;3-2(4,5)1(6)7/h4-5,14,17H,3,6-12H2,1-2H3;(H,6,7).
What are the key properties of N-[2-[2-[(5-methylthiophen-2-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]ethanesulfonamide;2,2,2-trifluoroacetic acid?
N-[2-[2-[(5-methylthiophen-2-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]ethanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 472.55 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(5-methylthiophen-2-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]ethanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155860626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).