N-[8-(furan-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

C20H23F3N2O5S — CID 155843037

IUPACN-[8-(furan-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1COC2(CCN(Cc3ccco3)CC2)C1)c1cccs1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N2O3S.C2HF3O2/c21-17(16-4-2-10-24-16)19-14-11-18(23-13-14)5-7-20(8-6-18)12-15-3-1-9-22-15;3-2(4,5)1(6)7/h1-4,9-10,14H,5-8,11-13H2,(H,19,21);(H,6,7)
InChIKeyKQXKBODGWJYUOO-UHFFFAOYSA-N
MW460.47 g/mol
LogP3.53
Rot. Bonds4

About N-[8-(furan-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

N-[8-(furan-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155843037) has the molecular formula C20H23F3N2O5S and a molecular weight of 460.47 g/mol. Its IUPAC name is N-[8-(furan-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[8-(furan-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155843037
Molecular FormulaC20H23F3N2O5S
Molecular Weight460.47 g/mol
Exact Mass460.13
IUPAC NameN-[8-(furan-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1COC2(CCN(Cc3ccco3)CC2)C1)c1cccs1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N2O3S.C2HF3O2/c21-17(16-4-2-10-24-16)19-14-11-18(23-13-14)5-7-20(8-6-18)12-15-3-1-9-22-15;3-2(4,5)1(6)7/h1-4,9-10,14H,5-8,11-13H2,(H,19,21);(H,6,7)
InChIKeyKQXKBODGWJYUOO-UHFFFAOYSA-N
XLogP3.53
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.47
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[8-(furan-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]thiophene-2-carboxamide
CID 131662425
N-[8-[(3,4-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155843030
3-[9-(furan-2-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1,1-dimethylurea
CID 131648359
9-(furan-2-ylmethyl)-4-thiophen-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155841444
(3S,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-7-(furan-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155825530
(3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-7-(furan-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155854271
[8-(furan-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155832672
4-ethyl-9-(furan-2-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155825272
N-(6-methylpyridazin-3-yl)-7-(thiophen-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 171686063
9-(furan-2-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
CID 118746910
N-(furan-2-ylmethyl)-N-methyl-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)
CID 155831585
N-(furan-2-ylmethyl)-N-methyl-8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155868886

Frequently Asked Questions

What is the IUPAC name of N-[8-(furan-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[8-(furan-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155843037) is N-[8-(furan-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[8-(furan-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[8-(furan-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(NC1COC2(CCN(Cc3ccco3)CC2)C1)c1cccs1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[8-(furan-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is KQXKBODGWJYUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S.C2HF3O2/c21-17(16-4-2-10-24-16)19-14-11-18(23-13-14)5-7-20(8-6-18)12-15-3-1-9-22-15;3-2(4,5)1(6)7/h1-4,9-10,14H,5-8,11-13H2,(H,19,21);(H,6,7).
What are the key properties of N-[8-(furan-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[8-(furan-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 460.47 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-(furan-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155843037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).