2-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylmethyl)-3-(1,3-thiazol-4-yl)propanoic acid

C20H24N2O2S — CID 11547308

IUPAC2-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylmethyl)-3-(1,3-thiazol-4-yl)propanoic acid
SMILESO=C(O)C(Cc1cscn1)CN1CCC2(CCc3ccccc32)CC1
InChIInChI=1S/C20H24N2O2S/c23-19(24)16(11-17-13-25-14-21-17)12-22-9-7-20(8-10-22)6-5-15-3-1-2-4-18(15)20/h1-4,13-14,16H,5-12H2,(H,23,24)
InChIKeyKUGNFTUXALNRBY-UHFFFAOYSA-N
MW356.49 g/mol
LogP3.37
Rot. Bonds5

About 2-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylmethyl)-3-(1,3-thiazol-4-yl)propanoic acid

2-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylmethyl)-3-(1,3-thiazol-4-yl)propanoic acid (PubChem CID 11547308) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is 2-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylmethyl)-3-(1,3-thiazol-4-yl)propanoic acid.

Molecular Properties

Compound Name2-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylmethyl)-3-(1,3-thiazol-4-yl)propanoic acid
PubChem CID11547308
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC Name2-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylmethyl)-3-(1,3-thiazol-4-yl)propanoic acid
SMILESO=C(O)C(Cc1cscn1)CN1CCC2(CCc3ccccc32)CC1
InChIInChI=1S/C20H24N2O2S/c23-19(24)16(11-17-13-25-14-21-17)12-22-9-7-20(8-10-22)6-5-15-3-1-2-4-18(15)20/h1-4,13-14,16H,5-12H2,(H,23,24)
InChIKeyKUGNFTUXALNRBY-UHFFFAOYSA-N
XLogP3.37
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylmethyl)-3-(1,3-thiazol-4-yl)propanoic acid?
The IUPAC name of 2-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylmethyl)-3-(1,3-thiazol-4-yl)propanoic acid (CID 11547308) is 2-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylmethyl)-3-(1,3-thiazol-4-yl)propanoic acid.
What is the SMILES notation for 2-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylmethyl)-3-(1,3-thiazol-4-yl)propanoic acid?
The canonical SMILES for 2-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylmethyl)-3-(1,3-thiazol-4-yl)propanoic acid is O=C(O)C(Cc1cscn1)CN1CCC2(CCc3ccccc32)CC1.
What is the InChIKey of 2-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylmethyl)-3-(1,3-thiazol-4-yl)propanoic acid?
The InChIKey is KUGNFTUXALNRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S/c23-19(24)16(11-17-13-25-14-21-17)12-22-9-7-20(8-10-22)6-5-15-3-1-2-4-18(15)20/h1-4,13-14,16H,5-12H2,(H,23,24).
What are the key properties of 2-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylmethyl)-3-(1,3-thiazol-4-yl)propanoic acid?
2-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylmethyl)-3-(1,3-thiazol-4-yl)propanoic acid has a molecular weight of 356.49 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylmethyl)-3-(1,3-thiazol-4-yl)propanoic acid is sourced from PubChem (CID 11547308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).