1-[5-amino-3-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-[2-chloro-3-(1,3-oxazol-2-yl)phenyl]sulfanylpyrazin-2-yl]ethanone

C27H26ClN7O2S — CID 162383083

IUPAC1-[5-amino-3-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-[2-chloro-3-(1,3-oxazol-2-yl)phenyl]sulfanylpyrazin-2-yl]ethanone
SMILESCC(=O)c1nc(Sc2cccc(-c3ncco3)c2Cl)c(N)nc1N1CCC2(CC1)Cc1ncccc1[C@H]2N
InChIInChI=1S/C27H26ClN7O2S/c1-15(36)21-24(35-11-7-27(8-12-35)14-18-16(22(27)29)5-3-9-31-18)34-23(30)26(33-21)38-19-6-2-4-17(20(19)28)25-32-10-13-37-25/h2-6,9-10,13,22H,7-8,11-12,14,29H2,1H3,(H2,30,34)/t22-/m1/s1
InChIKeyNSDVTNFIHQUFDD-JOCHJYFZSA-N
MW548.07 g/mol
LogP4.96
Rot. Bonds5

About 1-[5-amino-3-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-[2-chloro-3-(1,3-oxazol-2-yl)phenyl]sulfanylpyrazin-2-yl]ethanone

1-[5-amino-3-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-[2-chloro-3-(1,3-oxazol-2-yl)phenyl]sulfanylpyrazin-2-yl]ethanone (PubChem CID 162383083) has the molecular formula C27H26ClN7O2S and a molecular weight of 548.07 g/mol. Its IUPAC name is 1-[5-amino-3-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-[2-chloro-3-(1,3-oxazol-2-yl)phenyl]sulfanylpyrazin-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-amino-3-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-[2-chloro-3-(1,3-oxazol-2-yl)phenyl]sulfanylpyrazin-2-yl]ethanone
PubChem CID162383083
Molecular FormulaC27H26ClN7O2S
Molecular Weight548.07 g/mol
Exact Mass547.16
IUPAC Name1-[5-amino-3-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-[2-chloro-3-(1,3-oxazol-2-yl)phenyl]sulfanylpyrazin-2-yl]ethanone
SMILESCC(=O)c1nc(Sc2cccc(-c3ncco3)c2Cl)c(N)nc1N1CCC2(CC1)Cc1ncccc1[C@H]2N
InChIInChI=1S/C27H26ClN7O2S/c1-15(36)21-24(35-11-7-27(8-12-35)14-18-16(22(27)29)5-3-9-31-18)34-23(30)26(33-21)38-19-6-2-4-17(20(19)28)25-32-10-13-37-25/h2-6,9-10,13,22H,7-8,11-12,14,29H2,1H3,(H2,30,34)/t22-/m1/s1
InChIKeyNSDVTNFIHQUFDD-JOCHJYFZSA-N
XLogP4.96
TPSA137.05 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.07
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-3-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-[2-chloro-3-(1,3-oxazol-2-yl)phenyl]sulfanylpyrazin-2-yl]ethanone?
The IUPAC name of 1-[5-amino-3-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-[2-chloro-3-(1,3-oxazol-2-yl)phenyl]sulfanylpyrazin-2-yl]ethanone (CID 162383083) is 1-[5-amino-3-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-[2-chloro-3-(1,3-oxazol-2-yl)phenyl]sulfanylpyrazin-2-yl]ethanone.
What is the SMILES notation for 1-[5-amino-3-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-[2-chloro-3-(1,3-oxazol-2-yl)phenyl]sulfanylpyrazin-2-yl]ethanone?
The canonical SMILES for 1-[5-amino-3-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-[2-chloro-3-(1,3-oxazol-2-yl)phenyl]sulfanylpyrazin-2-yl]ethanone is CC(=O)c1nc(Sc2cccc(-c3ncco3)c2Cl)c(N)nc1N1CCC2(CC1)Cc1ncccc1[C@H]2N.
What is the InChIKey of 1-[5-amino-3-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-[2-chloro-3-(1,3-oxazol-2-yl)phenyl]sulfanylpyrazin-2-yl]ethanone?
The InChIKey is NSDVTNFIHQUFDD-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H26ClN7O2S/c1-15(36)21-24(35-11-7-27(8-12-35)14-18-16(22(27)29)5-3-9-31-18)34-23(30)26(33-21)38-19-6-2-4-17(20(19)28)25-32-10-13-37-25/h2-6,9-10,13,22H,7-8,11-12,14,29H2,1H3,(H2,30,34)/t22-/m1/s1.
What are the key properties of 1-[5-amino-3-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-[2-chloro-3-(1,3-oxazol-2-yl)phenyl]sulfanylpyrazin-2-yl]ethanone?
1-[5-amino-3-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-[2-chloro-3-(1,3-oxazol-2-yl)phenyl]sulfanylpyrazin-2-yl]ethanone has a molecular weight of 548.07 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-3-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-[2-chloro-3-(1,3-oxazol-2-yl)phenyl]sulfanylpyrazin-2-yl]ethanone is sourced from PubChem (CID 162383083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).