4-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-3-chloro-1H-pyridin-2-one

C22H22ClN5OS — CID 142434039

IUPAC4-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-3-chloro-1H-pyridin-2-one
SMILESN[C@@H]1c2ccccc2CC12CCN(c1cnc(Sc3cc[nH]c(=O)c3Cl)cn1)CC2
InChIInChI=1S/C22H22ClN5OS/c23-19-16(5-8-25-21(19)29)30-18-13-26-17(12-27-18)28-9-6-22(7-10-28)11-14-3-1-2-4-15(14)20(22)24/h1-5,8,12-13,20H,6-7,9-11,24H2,(H,25,29)/t20-/m1/s1
InChIKeyAUNJMFSHBXABDE-HXUWFJFHSA-N
MW439.97 g/mol
LogP3.81
Rot. Bonds3

About 4-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-3-chloro-1H-pyridin-2-one

4-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-3-chloro-1H-pyridin-2-one (PubChem CID 142434039) has the molecular formula C22H22ClN5OS and a molecular weight of 439.97 g/mol. Its IUPAC name is 4-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-3-chloro-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-3-chloro-1H-pyridin-2-one
PubChem CID142434039
Molecular FormulaC22H22ClN5OS
Molecular Weight439.97 g/mol
Exact Mass439.12
IUPAC Name4-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-3-chloro-1H-pyridin-2-one
SMILESN[C@@H]1c2ccccc2CC12CCN(c1cnc(Sc3cc[nH]c(=O)c3Cl)cn1)CC2
InChIInChI=1S/C22H22ClN5OS/c23-19-16(5-8-25-21(19)29)30-18-13-26-17(12-27-18)28-9-6-22(7-10-28)11-14-3-1-2-4-15(14)20(22)24/h1-5,8,12-13,20H,6-7,9-11,24H2,(H,25,29)/t20-/m1/s1
InChIKeyAUNJMFSHBXABDE-HXUWFJFHSA-N
XLogP3.81
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.97
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-3-chloro-1H-pyridin-2-one?
The IUPAC name of 4-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-3-chloro-1H-pyridin-2-one (CID 142434039) is 4-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-3-chloro-1H-pyridin-2-one.
What is the SMILES notation for 4-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-3-chloro-1H-pyridin-2-one?
The canonical SMILES for 4-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-3-chloro-1H-pyridin-2-one is N[C@@H]1c2ccccc2CC12CCN(c1cnc(Sc3cc[nH]c(=O)c3Cl)cn1)CC2.
What is the InChIKey of 4-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-3-chloro-1H-pyridin-2-one?
The InChIKey is AUNJMFSHBXABDE-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H22ClN5OS/c23-19-16(5-8-25-21(19)29)30-18-13-26-17(12-27-18)28-9-6-22(7-10-28)11-14-3-1-2-4-15(14)20(22)24/h1-5,8,12-13,20H,6-7,9-11,24H2,(H,25,29)/t20-/m1/s1.
What are the key properties of 4-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-3-chloro-1H-pyridin-2-one?
4-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-3-chloro-1H-pyridin-2-one has a molecular weight of 439.97 g/mol, XLogP of 3.81, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-3-chloro-1H-pyridin-2-one is sourced from PubChem (CID 142434039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).