1-[5-amino-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]ethanone

C25H25Cl2N5OS — CID 166885448

IUPAC1-[5-amino-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]ethanone
SMILESCC(=O)c1nc(Sc2cccc(Cl)c2Cl)c(N)nc1N1CCC2(CC1)Cc1ccccc1[C@H]2N
InChIInChI=1S/C25H25Cl2N5OS/c1-14(33)20-23(31-22(29)24(30-20)34-18-8-4-7-17(26)19(18)27)32-11-9-25(10-12-32)13-15-5-2-3-6-16(15)21(25)28/h2-8,21H,9-13,28H2,1H3,(H2,29,31)/t21-/m1/s1
InChIKeyIQTCJRMMJGRBMC-OAQYLSRUSA-N
MW514.48 g/mol
LogP5.56
Rot. Bonds4

About 1-[5-amino-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]ethanone

1-[5-amino-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]ethanone (PubChem CID 166885448) has the molecular formula C25H25Cl2N5OS and a molecular weight of 514.48 g/mol. Its IUPAC name is 1-[5-amino-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-amino-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]ethanone
PubChem CID166885448
Molecular FormulaC25H25Cl2N5OS
Molecular Weight514.48 g/mol
Exact Mass513.12
IUPAC Name1-[5-amino-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]ethanone
SMILESCC(=O)c1nc(Sc2cccc(Cl)c2Cl)c(N)nc1N1CCC2(CC1)Cc1ccccc1[C@H]2N
InChIInChI=1S/C25H25Cl2N5OS/c1-14(33)20-23(31-22(29)24(30-20)34-18-8-4-7-17(26)19(18)27)32-11-9-25(10-12-32)13-15-5-2-3-6-16(15)21(25)28/h2-8,21H,9-13,28H2,1H3,(H2,29,31)/t21-/m1/s1
InChIKeyIQTCJRMMJGRBMC-OAQYLSRUSA-N
XLogP5.56
TPSA98.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.48
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]ethanone?
The IUPAC name of 1-[5-amino-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]ethanone (CID 166885448) is 1-[5-amino-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]ethanone.
What is the SMILES notation for 1-[5-amino-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]ethanone?
The canonical SMILES for 1-[5-amino-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]ethanone is CC(=O)c1nc(Sc2cccc(Cl)c2Cl)c(N)nc1N1CCC2(CC1)Cc1ccccc1[C@H]2N.
What is the InChIKey of 1-[5-amino-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]ethanone?
The InChIKey is IQTCJRMMJGRBMC-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H25Cl2N5OS/c1-14(33)20-23(31-22(29)24(30-20)34-18-8-4-7-17(26)19(18)27)32-11-9-25(10-12-32)13-15-5-2-3-6-16(15)21(25)28/h2-8,21H,9-13,28H2,1H3,(H2,29,31)/t21-/m1/s1.
What are the key properties of 1-[5-amino-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]ethanone?
1-[5-amino-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]ethanone has a molecular weight of 514.48 g/mol, XLogP of 5.56, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(2,3-dichlorophenyl)sulfanylpyrazin-2-yl]ethanone is sourced from PubChem (CID 166885448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).