N-[(1S,2S)-1'-[(6-chloro-2H-chromen-3-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide

C27H31ClN2O3S — CID 133131132

About N-[(1S,2S)-1'-[(6-chloro-2H-chromen-3-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide

N-[(1S,2S)-1'-[(6-chloro-2H-chromen-3-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide (PubChem CID 133131132) has the molecular formula C27H31ClN2O3S and a molecular weight of 499.08 g/mol. Its IUPAC name is N-[(1S,2S)-1'-[(6-chloro-2H-chromen-3-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide.

Molecular Properties

• Compound Name: N-[(1S,2S)-1'-[(6-chloro-2H-chromen-3-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide
• PubChem CID: 133131132
• Molecular Formula: C27H31ClN2O3S
• Molecular Weight: 499.08 g/mol
• Exact Mass: 498.17
• IUPAC Name: N-[(1S,2S)-1'-[(6-chloro-2H-chromen-3-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide
• SMILES: CO[C@@H]1[C@@H](NC(=O)CSC)c2ccccc2C12CCN(CC1=Cc3cc(Cl)ccc3OC1)CC2
• InChI: InChI=1S/C27H31ClN2O3S/c1-32-26-25(29-24(31)17-34-2)21-5-3-4-6-22(21)27(26)9-11-30(12-10-27)15-18-13-19-14-20(28)7-8-23(19)33-16-18/h3-8,13-14,25-26H,9-12,15-17H2,1-2H3,(H,29,31)/t25-,26+/m0/s1
• InChIKey: QZPMWIDJAPBUNX-IZZNHLLZSA-N
• XLogP: 4.70
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.08
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1'-[(6-chloro-2H-chromen-3-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide?

The IUPAC name of N-[(1S,2S)-1'-[(6-chloro-2H-chromen-3-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide (CID 133131132) is N-[(1S,2S)-1'-[(6-chloro-2H-chromen-3-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide.

What is the SMILES notation for N-[(1S,2S)-1'-[(6-chloro-2H-chromen-3-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide?

The canonical SMILES for N-[(1S,2S)-1'-[(6-chloro-2H-chromen-3-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide is CO[C@@H]1[C@@H](NC(=O)CSC)c2ccccc2C12CCN(CC1=Cc3cc(Cl)ccc3OC1)CC2.

What is the InChIKey of N-[(1S,2S)-1'-[(6-chloro-2H-chromen-3-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide?

The InChIKey is QZPMWIDJAPBUNX-IZZNHLLZSA-N. The full InChI is InChI=1S/C27H31ClN2O3S/c1-32-26-25(29-24(31)17-34-2)21-5-3-4-6-22(21)27(26)9-11-30(12-10-27)15-18-13-19-14-20(28)7-8-23(19)33-16-18/h3-8,13-14,25-26H,9-12,15-17H2,1-2H3,(H,29,31)/t25-,26+/m0/s1.

What are the key properties of N-[(1S,2S)-1'-[(6-chloro-2H-chromen-3-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide?

N-[(1S,2S)-1'-[(6-chloro-2H-chromen-3-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide has a molecular weight of 499.08 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2S)-1'-[(6-chloro-2H-chromen-3-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide is sourced from PubChem (CID 133131132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).