N-[(1S,2S)-1'-[(5-chloro-2-hydroxyphenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-thiophen-2-ylacetamide

C27H29ClN2O3S — CID 133129328

About N-[(1S,2S)-1'-[(5-chloro-2-hydroxyphenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-thiophen-2-ylacetamide

N-[(1S,2S)-1'-[(5-chloro-2-hydroxyphenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-thiophen-2-ylacetamide (PubChem CID 133129328) has the molecular formula C27H29ClN2O3S and a molecular weight of 497.06 g/mol. Its IUPAC name is N-[(1S,2S)-1'-[(5-chloro-2-hydroxyphenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-thiophen-2-ylacetamide.

Molecular Properties

• Compound Name: N-[(1S,2S)-1'-[(5-chloro-2-hydroxyphenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-thiophen-2-ylacetamide
• PubChem CID: 133129328
• Molecular Formula: C27H29ClN2O3S
• Molecular Weight: 497.06 g/mol
• Exact Mass: 496.16
• IUPAC Name: N-[(1S,2S)-1'-[(5-chloro-2-hydroxyphenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-thiophen-2-ylacetamide
• SMILES: CO[C@@H]1[C@@H](NC(=O)Cc2cccs2)c2ccccc2C12CCN(Cc1cc(Cl)ccc1O)CC2
• InChI: InChI=1S/C27H29ClN2O3S/c1-33-26-25(29-24(32)16-20-5-4-14-34-20)21-6-2-3-7-22(21)27(26)10-12-30(13-11-27)17-18-15-19(28)8-9-23(18)31/h2-9,14-15,25-26,31H,10-13,16-17H2,1H3,(H,29,32)/t25-,26+/m0/s1
• InChIKey: OAMQQRMWSDCULC-IZZNHLLZSA-N
• XLogP: 5.07
• TPSA: 61.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.06
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1'-[(5-chloro-2-hydroxyphenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-thiophen-2-ylacetamide?

The IUPAC name of N-[(1S,2S)-1'-[(5-chloro-2-hydroxyphenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-thiophen-2-ylacetamide (CID 133129328) is N-[(1S,2S)-1'-[(5-chloro-2-hydroxyphenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-thiophen-2-ylacetamide.

What is the SMILES notation for N-[(1S,2S)-1'-[(5-chloro-2-hydroxyphenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-thiophen-2-ylacetamide?

The canonical SMILES for N-[(1S,2S)-1'-[(5-chloro-2-hydroxyphenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-thiophen-2-ylacetamide is CO[C@@H]1[C@@H](NC(=O)Cc2cccs2)c2ccccc2C12CCN(Cc1cc(Cl)ccc1O)CC2.

What is the InChIKey of N-[(1S,2S)-1'-[(5-chloro-2-hydroxyphenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-thiophen-2-ylacetamide?

The InChIKey is OAMQQRMWSDCULC-IZZNHLLZSA-N. The full InChI is InChI=1S/C27H29ClN2O3S/c1-33-26-25(29-24(32)16-20-5-4-14-34-20)21-6-2-3-7-22(21)27(26)10-12-30(13-11-27)17-18-15-19(28)8-9-23(18)31/h2-9,14-15,25-26,31H,10-13,16-17H2,1H3,(H,29,32)/t25-,26+/m0/s1.

What are the key properties of N-[(1S,2S)-1'-[(5-chloro-2-hydroxyphenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-thiophen-2-ylacetamide?

N-[(1S,2S)-1'-[(5-chloro-2-hydroxyphenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-thiophen-2-ylacetamide has a molecular weight of 497.06 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2S)-1'-[(5-chloro-2-hydroxyphenyl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 133129328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).