2-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-1-(4-methylphenyl)ethanone

C26H28N4OS — CID 139512216

IUPAC2-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)CSc2cnc(N3CCC4(CC3)Cc3ccccc3[C@H]4N)cn2)cc1
InChIInChI=1S/C26H28N4OS/c1-18-6-8-19(9-7-18)22(31)17-32-24-16-28-23(15-29-24)30-12-10-26(11-13-30)14-20-4-2-3-5-21(20)25(26)27/h2-9,15-16,25H,10-14,17,27H2,1H3/t25-/m1/s1
InChIKeySUXGAWYLLGSKCR-RUZDIDTESA-N
MW444.60 g/mol
LogP4.60
Rot. Bonds5

About 2-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-1-(4-methylphenyl)ethanone

2-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-1-(4-methylphenyl)ethanone (PubChem CID 139512216) has the molecular formula C26H28N4OS and a molecular weight of 444.60 g/mol. Its IUPAC name is 2-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-1-(4-methylphenyl)ethanone
PubChem CID139512216
Molecular FormulaC26H28N4OS
Molecular Weight444.60 g/mol
Exact Mass444.20
IUPAC Name2-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)CSc2cnc(N3CCC4(CC3)Cc3ccccc3[C@H]4N)cn2)cc1
InChIInChI=1S/C26H28N4OS/c1-18-6-8-19(9-7-18)22(31)17-32-24-16-28-23(15-29-24)30-12-10-26(11-13-30)14-20-4-2-3-5-21(20)25(26)27/h2-9,15-16,25H,10-14,17,27H2,1H3/t25-/m1/s1
InChIKeySUXGAWYLLGSKCR-RUZDIDTESA-N
XLogP4.60
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-1-(4-methylphenyl)ethanone?
The IUPAC name of 2-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-1-(4-methylphenyl)ethanone (CID 139512216) is 2-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-1-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-1-(4-methylphenyl)ethanone?
The canonical SMILES for 2-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-1-(4-methylphenyl)ethanone is Cc1ccc(C(=O)CSc2cnc(N3CCC4(CC3)Cc3ccccc3[C@H]4N)cn2)cc1.
What is the InChIKey of 2-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-1-(4-methylphenyl)ethanone?
The InChIKey is SUXGAWYLLGSKCR-RUZDIDTESA-N. The full InChI is InChI=1S/C26H28N4OS/c1-18-6-8-19(9-7-18)22(31)17-32-24-16-28-23(15-29-24)30-12-10-26(11-13-30)14-20-4-2-3-5-21(20)25(26)27/h2-9,15-16,25H,10-14,17,27H2,1H3/t25-/m1/s1.
What are the key properties of 2-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-1-(4-methylphenyl)ethanone?
2-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-1-(4-methylphenyl)ethanone has a molecular weight of 444.60 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-1-(4-methylphenyl)ethanone is sourced from PubChem (CID 139512216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).