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

C22H27F3N2O4S2 — CID 155826781

IUPAC1-(2-methylpropyl)-1'-(thiophen-2-ylmethyl)spiro[2,1-benzothiazole-3,4'-piperidine] 2,2-dioxide;2,2,2-trifluoroacetic acid
SMILESCC(C)CN1c2ccccc2C2(CCN(Cc3cccs3)CC2)S1(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26N2O2S2.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)
InChIKeyJKRHURZFYIYIEK-UHFFFAOYSA-N
MW504.60 g/mol
LogP4.68
Rot. Bonds4

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

1-(2-methylpropyl)-1'-(thiophen-2-ylmethyl)spiro[2,1-benzothiazole-3,4'-piperidine] 2,2-dioxide;2,2,2-trifluoroacetic acid (PubChem CID 155826781) has the molecular formula C22H27F3N2O4S2 and a molecular weight of 504.60 g/mol. Its IUPAC name is 1-(2-methylpropyl)-1'-(thiophen-2-ylmethyl)spiro[2,1-benzothiazole-3,4'-piperidine] 2,2-dioxide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(2-methylpropyl)-1'-(thiophen-2-ylmethyl)spiro[2,1-benzothiazole-3,4'-piperidine] 2,2-dioxide;2,2,2-trifluoroacetic acid
PubChem CID155826781
Molecular FormulaC22H27F3N2O4S2
Molecular Weight504.60 g/mol
Exact Mass504.14
IUPAC Name1-(2-methylpropyl)-1'-(thiophen-2-ylmethyl)spiro[2,1-benzothiazole-3,4'-piperidine] 2,2-dioxide;2,2,2-trifluoroacetic acid
SMILESCC(C)CN1c2ccccc2C2(CCN(Cc3cccs3)CC2)S1(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26N2O2S2.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)
InChIKeyJKRHURZFYIYIEK-UHFFFAOYSA-N
XLogP4.68
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.60
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1'-(furan-2-ylmethyl)-1-(2-methylpropyl)spiro[2,1-benzothiazole-3,4'-piperidine] 2,2-dioxide;2,2,2-trifluoroacetic acid
CID 155826861
1-benzyl-1'-methylspiro[2,1-benzothiazole-3,4'-piperidine] 2,2-dioxide;2,2,2-trifluoroacetic acid
CID 155832947
2-methyl-1-phenyl-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155841350
1-methyl-9-(thiophen-2-ylmethyl)-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155852550
4-phenyl-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118744188
3,9-bis(thiophen-2-ylmethyl)-3,9-diazaspiro[5.5]undecane
CID 97370579
1-(thiophen-2-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710730
1,1-dimethyl-3-[[9-(2-methylpropyl)-2-(thiophen-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-yl]methyl]urea;bis(2,2,2-trifluoroacetic acid)
CID 155852781
1-[(3-methylphenyl)methyl]-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155829525
13-acetyl-3-methyl-9-(thiophen-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
CID 155829333
1-methyl-4-pyridin-4-yl-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155843077
(5R,9R)-9-(methoxymethyl)-7-methyl-2-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155851278

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-1'-(thiophen-2-ylmethyl)spiro[2,1-benzothiazole-3,4'-piperidine] 2,2-dioxide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(2-methylpropyl)-1'-(thiophen-2-ylmethyl)spiro[2,1-benzothiazole-3,4'-piperidine] 2,2-dioxide;2,2,2-trifluoroacetic acid (CID 155826781) is 1-(2-methylpropyl)-1'-(thiophen-2-ylmethyl)spiro[2,1-benzothiazole-3,4'-piperidine] 2,2-dioxide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(2-methylpropyl)-1'-(thiophen-2-ylmethyl)spiro[2,1-benzothiazole-3,4'-piperidine] 2,2-dioxide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(2-methylpropyl)-1'-(thiophen-2-ylmethyl)spiro[2,1-benzothiazole-3,4'-piperidine] 2,2-dioxide;2,2,2-trifluoroacetic acid is CC(C)CN1c2ccccc2C2(CCN(Cc3cccs3)CC2)S1(=O)=O.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(2-methylpropyl)-1'-(thiophen-2-ylmethyl)spiro[2,1-benzothiazole-3,4'-piperidine] 2,2-dioxide;2,2,2-trifluoroacetic acid?
The InChIKey is JKRHURZFYIYIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2S2.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-(2-methylpropyl)-1'-(thiophen-2-ylmethyl)spiro[2,1-benzothiazole-3,4'-piperidine] 2,2-dioxide;2,2,2-trifluoroacetic acid?
1-(2-methylpropyl)-1'-(thiophen-2-ylmethyl)spiro[2,1-benzothiazole-3,4'-piperidine] 2,2-dioxide;2,2,2-trifluoroacetic acid has a molecular weight of 504.60 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-1'-(thiophen-2-ylmethyl)spiro[2,1-benzothiazole-3,4'-piperidine] 2,2-dioxide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).