N-methyl-2-[1'-(1,3-thiazol-2-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;2,2,2-trifluoroacetic acid

C22H26F3N3O3S — CID 118744265

IUPACN-methyl-2-[1'-(1,3-thiazol-2-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)CC1CC2(CCN(Cc3nccs3)CC2)c2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C20H25N3OS.C2HF3O2/c1-21-18(24)12-15-13-20(17-5-3-2-4-16(15)17)6-9-23(10-7-20)14-19-22-8-11-25-19;3-2(4,5)1(6)7/h2-5,8,11,15H,6-7,9-10,12-14H2,1H3,(H,21,24);(H,6,7)
InChIKeyFIJYUKMPBSYALD-UHFFFAOYSA-N
MW469.53 g/mol
LogP3.93
Rot. Bonds4

About N-methyl-2-[1'-(1,3-thiazol-2-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;2,2,2-trifluoroacetic acid

N-methyl-2-[1'-(1,3-thiazol-2-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 118744265) has the molecular formula C22H26F3N3O3S and a molecular weight of 469.53 g/mol. Its IUPAC name is N-methyl-2-[1'-(1,3-thiazol-2-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-methyl-2-[1'-(1,3-thiazol-2-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID118744265
Molecular FormulaC22H26F3N3O3S
Molecular Weight469.53 g/mol
Exact Mass469.16
IUPAC NameN-methyl-2-[1'-(1,3-thiazol-2-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)CC1CC2(CCN(Cc3nccs3)CC2)c2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C20H25N3OS.C2HF3O2/c1-21-18(24)12-15-13-20(17-5-3-2-4-16(15)17)6-9-23(10-7-20)14-19-22-8-11-25-19;3-2(4,5)1(6)7/h2-5,8,11,15H,6-7,9-10,12-14H2,1H3,(H,21,24);(H,6,7)
InChIKeyFIJYUKMPBSYALD-UHFFFAOYSA-N
XLogP3.93
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[1'-(1,3-thiazol-2-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-methyl-2-[1'-(1,3-thiazol-2-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;2,2,2-trifluoroacetic acid (CID 118744265) is N-methyl-2-[1'-(1,3-thiazol-2-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-methyl-2-[1'-(1,3-thiazol-2-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-methyl-2-[1'-(1,3-thiazol-2-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;2,2,2-trifluoroacetic acid is CNC(=O)CC1CC2(CCN(Cc3nccs3)CC2)c2ccccc21.O=C(O)C(F)(F)F.
What is the InChIKey of N-methyl-2-[1'-(1,3-thiazol-2-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is FIJYUKMPBSYALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3OS.C2HF3O2/c1-21-18(24)12-15-13-20(17-5-3-2-4-16(15)17)6-9-23(10-7-20)14-19-22-8-11-25-19;3-2(4,5)1(6)7/h2-5,8,11,15H,6-7,9-10,12-14H2,1H3,(H,21,24);(H,6,7).
What are the key properties of N-methyl-2-[1'-(1,3-thiazol-2-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;2,2,2-trifluoroacetic acid?
N-methyl-2-[1'-(1,3-thiazol-2-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 469.53 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[1'-(1,3-thiazol-2-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).