1'-(furan-2-ylmethyl)-1-(2-methylpropyl)spiro[2,1-benzothiazole-3,4'-piperidine] 2,2-dioxide;2,2,2-trifluoroacetic acid

C22H27F3N2O5S — CID 155826861

IUPAC1'-(furan-2-ylmethyl)-1-(2-methylpropyl)spiro[2,1-benzothiazole-3,4'-piperidine] 2,2-dioxide;2,2,2-trifluoroacetic acid
SMILESCC(C)CN1c2ccccc2C2(CCN(Cc3ccco3)CC2)S1(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26N2O3S.C2HF3O2/c1-16(2)14-22-19-8-4-3-7-18(19)20(26(22,23)24)9-11-21(12-10-20)15-17-6-5-13-25-17;3-2(4,5)1(6)7/h3-8,13,16H,9-12,14-15H2,1-2H3;(H,6,7)
InChIKeyGRJPGHLEHHKPBZ-UHFFFAOYSA-N
MW488.53 g/mol
LogP4.21
Rot. Bonds4

About 1'-(furan-2-ylmethyl)-1-(2-methylpropyl)spiro[2,1-benzothiazole-3,4'-piperidine] 2,2-dioxide;2,2,2-trifluoroacetic acid

1'-(furan-2-ylmethyl)-1-(2-methylpropyl)spiro[2,1-benzothiazole-3,4'-piperidine] 2,2-dioxide;2,2,2-trifluoroacetic acid (PubChem CID 155826861) has the molecular formula C22H27F3N2O5S and a molecular weight of 488.53 g/mol. Its IUPAC name is 1'-(furan-2-ylmethyl)-1-(2-methylpropyl)spiro[2,1-benzothiazole-3,4'-piperidine] 2,2-dioxide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1'-(furan-2-ylmethyl)-1-(2-methylpropyl)spiro[2,1-benzothiazole-3,4'-piperidine] 2,2-dioxide;2,2,2-trifluoroacetic acid
PubChem CID155826861
Molecular FormulaC22H27F3N2O5S
Molecular Weight488.53 g/mol
Exact Mass488.16
IUPAC Name1'-(furan-2-ylmethyl)-1-(2-methylpropyl)spiro[2,1-benzothiazole-3,4'-piperidine] 2,2-dioxide;2,2,2-trifluoroacetic acid
SMILESCC(C)CN1c2ccccc2C2(CCN(Cc3ccco3)CC2)S1(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26N2O3S.C2HF3O2/c1-16(2)14-22-19-8-4-3-7-18(19)20(26(22,23)24)9-11-21(12-10-20)15-17-6-5-13-25-17;3-2(4,5)1(6)7/h3-8,13,16H,9-12,14-15H2,1-2H3;(H,6,7)
InChIKeyGRJPGHLEHHKPBZ-UHFFFAOYSA-N
XLogP4.21
TPSA91.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.53
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-(furan-2-ylmethyl)-1-(2-methylpropyl)spiro[2,1-benzothiazole-3,4'-piperidine] 2,2-dioxide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1'-(furan-2-ylmethyl)-1-(2-methylpropyl)spiro[2,1-benzothiazole-3,4'-piperidine] 2,2-dioxide;2,2,2-trifluoroacetic acid (CID 155826861) is 1'-(furan-2-ylmethyl)-1-(2-methylpropyl)spiro[2,1-benzothiazole-3,4'-piperidine] 2,2-dioxide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1'-(furan-2-ylmethyl)-1-(2-methylpropyl)spiro[2,1-benzothiazole-3,4'-piperidine] 2,2-dioxide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1'-(furan-2-ylmethyl)-1-(2-methylpropyl)spiro[2,1-benzothiazole-3,4'-piperidine] 2,2-dioxide;2,2,2-trifluoroacetic acid is CC(C)CN1c2ccccc2C2(CCN(Cc3ccco3)CC2)S1(=O)=O.O=C(O)C(F)(F)F.
What is the InChIKey of 1'-(furan-2-ylmethyl)-1-(2-methylpropyl)spiro[2,1-benzothiazole-3,4'-piperidine] 2,2-dioxide;2,2,2-trifluoroacetic acid?
The InChIKey is GRJPGHLEHHKPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3S.C2HF3O2/c1-16(2)14-22-19-8-4-3-7-18(19)20(26(22,23)24)9-11-21(12-10-20)15-17-6-5-13-25-17;3-2(4,5)1(6)7/h3-8,13,16H,9-12,14-15H2,1-2H3;(H,6,7).
What are the key properties of 1'-(furan-2-ylmethyl)-1-(2-methylpropyl)spiro[2,1-benzothiazole-3,4'-piperidine] 2,2-dioxide;2,2,2-trifluoroacetic acid?
1'-(furan-2-ylmethyl)-1-(2-methylpropyl)spiro[2,1-benzothiazole-3,4'-piperidine] 2,2-dioxide;2,2,2-trifluoroacetic acid has a molecular weight of 488.53 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(furan-2-ylmethyl)-1-(2-methylpropyl)spiro[2,1-benzothiazole-3,4'-piperidine] 2,2-dioxide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).