5-bromo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid

C20H20BrF3N2O5S — CID 166381763

IUPAC5-bromo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCC1CC2(CCNCC2)C(=O)O1)c1cc2cc(Br)ccc2s1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19BrN2O3S.C2HF3O2/c19-12-1-2-14-11(7-12)8-15(25-14)16(22)21-10-13-9-18(17(23)24-13)3-5-20-6-4-18;3-2(4,5)1(6)7/h1-2,7-8,13,20H,3-6,9-10H2,(H,21,22);(H,6,7)
InChIKeyWXDXALSKFGUZDS-UHFFFAOYSA-N
MW537.35 g/mol
LogP3.71
Rot. Bonds3

About 5-bromo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid

5-bromo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 166381763) has the molecular formula C20H20BrF3N2O5S and a molecular weight of 537.35 g/mol. Its IUPAC name is 5-bromo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-bromo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID166381763
Molecular FormulaC20H20BrF3N2O5S
Molecular Weight537.35 g/mol
Exact Mass536.02
IUPAC Name5-bromo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCC1CC2(CCNCC2)C(=O)O1)c1cc2cc(Br)ccc2s1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19BrN2O3S.C2HF3O2/c19-12-1-2-14-11(7-12)8-15(25-14)16(22)21-10-13-9-18(17(23)24-13)3-5-20-6-4-18;3-2(4,5)1(6)7/h1-2,7-8,13,20H,3-6,9-10H2,(H,21,22);(H,6,7)
InChIKeyWXDXALSKFGUZDS-UHFFFAOYSA-N
XLogP3.71
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.35
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-bromo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 166381763) is 5-bromo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-bromo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-bromo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCC1CC2(CCNCC2)C(=O)O1)c1cc2cc(Br)ccc2s1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-bromo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is WXDXALSKFGUZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O3S.C2HF3O2/c19-12-1-2-14-11(7-12)8-15(25-14)16(22)21-10-13-9-18(17(23)24-13)3-5-20-6-4-18;3-2(4,5)1(6)7/h1-2,7-8,13,20H,3-6,9-10H2,(H,21,22);(H,6,7).
What are the key properties of 5-bromo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
5-bromo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 537.35 g/mol, XLogP of 3.71, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166381763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).