tert-butyl N-[3-[5-[(1S)-1-(tert-butylsulfinylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynyl]-N-(1,3-oxazol-2-yl)carbamate

C33H42N6O5S — CID 169305016

About tert-butyl N-[3-[5-[(1S)-1-(tert-butylsulfinylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynyl]-N-(1,3-oxazol-2-yl)carbamate

tert-butyl N-[3-[5-[(1S)-1-(tert-butylsulfinylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynyl]-N-(1,3-oxazol-2-yl)carbamate (PubChem CID 169305016) has the molecular formula C33H42N6O5S and a molecular weight of 634.80 g/mol. Its IUPAC name is tert-butyl N-[3-[5-[(1S)-1-(tert-butylsulfinylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynyl]-N-(1,3-oxazol-2-yl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[5-[(1S)-1-(tert-butylsulfinylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynyl]-N-(1,3-oxazol-2-yl)carbamate
• PubChem CID: 169305016
• Molecular Formula: C33H42N6O5S
• Molecular Weight: 634.80 g/mol
• Exact Mass: 634.29
• IUPAC Name: tert-butyl N-[3-[5-[(1S)-1-(tert-butylsulfinylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynyl]-N-(1,3-oxazol-2-yl)carbamate
• SMILES: CC(C)(C)OC(=O)N(CC#Cc1cnc(N2CCC3(CC2)Cc2ccccc2[C@H]3NS(=O)C(C)(C)C)c(CO)n1)c1ncco1
• InChI: InChI=1S/C33H42N6O5S/c1-31(2,3)44-30(41)39(29-34-15-19-43-29)16-9-11-24-21-35-28(26(22-40)36-24)38-17-13-33(14-18-38)20-23-10-7-8-12-25(23)27(33)37-45(42)32(4,5)6/h7-8,10,12,15,19,21,27,37,40H,13-14,16-18,20,22H2,1-6H3/t27-,45?/m1/s1
• InChIKey: MCVPYCYQLYCWLF-LAAHRMNNSA-N
• XLogP: 4.69
• TPSA: 133.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.80
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[5-[(1S)-1-(tert-butylsulfinylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynyl]-N-(1,3-oxazol-2-yl)carbamate?

The IUPAC name of tert-butyl N-[3-[5-[(1S)-1-(tert-butylsulfinylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynyl]-N-(1,3-oxazol-2-yl)carbamate (CID 169305016) is tert-butyl N-[3-[5-[(1S)-1-(tert-butylsulfinylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynyl]-N-(1,3-oxazol-2-yl)carbamate.

What is the SMILES notation for tert-butyl N-[3-[5-[(1S)-1-(tert-butylsulfinylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynyl]-N-(1,3-oxazol-2-yl)carbamate?

The canonical SMILES for tert-butyl N-[3-[5-[(1S)-1-(tert-butylsulfinylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynyl]-N-(1,3-oxazol-2-yl)carbamate is CC(C)(C)OC(=O)N(CC#Cc1cnc(N2CCC3(CC2)Cc2ccccc2[C@H]3NS(=O)C(C)(C)C)c(CO)n1)c1ncco1.

What is the InChIKey of tert-butyl N-[3-[5-[(1S)-1-(tert-butylsulfinylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynyl]-N-(1,3-oxazol-2-yl)carbamate?

The InChIKey is MCVPYCYQLYCWLF-LAAHRMNNSA-N. The full InChI is InChI=1S/C33H42N6O5S/c1-31(2,3)44-30(41)39(29-34-15-19-43-29)16-9-11-24-21-35-28(26(22-40)36-24)38-17-13-33(14-18-38)20-23-10-7-8-12-25(23)27(33)37-45(42)32(4,5)6/h7-8,10,12,15,19,21,27,37,40H,13-14,16-18,20,22H2,1-6H3/t27-,45?/m1/s1.

What are the key properties of tert-butyl N-[3-[5-[(1S)-1-(tert-butylsulfinylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynyl]-N-(1,3-oxazol-2-yl)carbamate?

tert-butyl N-[3-[5-[(1S)-1-(tert-butylsulfinylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynyl]-N-(1,3-oxazol-2-yl)carbamate has a molecular weight of 634.80 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[5-[(1S)-1-(tert-butylsulfinylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]prop-2-ynyl]-N-(1,3-oxazol-2-yl)carbamate is sourced from PubChem (CID 169305016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).