6-[[2-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-4-chloro-3H-1,3-benzoxazol-2-one

C24H21ClN8O2S — CID 155796623

IUPAC6-[[2-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-4-chloro-3H-1,3-benzoxazol-2-one
SMILESN[C@@H]1c2cccnc2CC12CCN(c1nc3ncc(Sc4cc(Cl)c5[nH]c(=O)oc5c4)nc3[nH]1)CC2
InChIInChI=1S/C24H21ClN8O2S/c25-14-8-12(9-16-18(14)30-23(34)35-16)36-17-11-28-20-21(29-17)32-22(31-20)33-6-3-24(4-7-33)10-15-13(19(24)26)2-1-5-27-15/h1-2,5,8-9,11,19H,3-4,6-7,10,26H2,(H,30,34)(H,28,29,31,32)/t19-/m1/s1
InChIKeyWRNJMTVXCZMUKH-LJQANCHMSA-N
MW521.01 g/mol
LogP3.83
Rot. Bonds3

About 6-[[2-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-4-chloro-3H-1,3-benzoxazol-2-one

6-[[2-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-4-chloro-3H-1,3-benzoxazol-2-one (PubChem CID 155796623) has the molecular formula C24H21ClN8O2S and a molecular weight of 521.01 g/mol. Its IUPAC name is 6-[[2-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-4-chloro-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[[2-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-4-chloro-3H-1,3-benzoxazol-2-one
PubChem CID155796623
Molecular FormulaC24H21ClN8O2S
Molecular Weight521.01 g/mol
Exact Mass520.12
IUPAC Name6-[[2-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-4-chloro-3H-1,3-benzoxazol-2-one
SMILESN[C@@H]1c2cccnc2CC12CCN(c1nc3ncc(Sc4cc(Cl)c5[nH]c(=O)oc5c4)nc3[nH]1)CC2
InChIInChI=1S/C24H21ClN8O2S/c25-14-8-12(9-16-18(14)30-23(34)35-16)36-17-11-28-20-21(29-17)32-22(31-20)33-6-3-24(4-7-33)10-15-13(19(24)26)2-1-5-27-15/h1-2,5,8-9,11,19H,3-4,6-7,10,26H2,(H,30,34)(H,28,29,31,32)/t19-/m1/s1
InChIKeyWRNJMTVXCZMUKH-LJQANCHMSA-N
XLogP3.83
TPSA142.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.01
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 6-[[2-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-4-chloro-3H-1,3-benzoxazol-2-one with MolForge

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Related Compounds

4-[[2-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-3,3-difluoro-1H-indol-2-one
CID 155796493
(5S)-1'-[5-[(3,5-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine
CID 155385247
(1S)-1'-[5-chloro-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
CID 155796541
(3S)-3-amino-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-ol;(1S)-1'-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3H-imidazo[4,5-b]pyrazin-2-yl]-6-methoxyspiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
CID 167680846
6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-1H-pyrazin-2-one
CID 163362565
3-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-propan-2-yl-1H-pyrazin-2-one
CID 139525640
6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(5,6-dichloro-3-pyridinyl)ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 166823201
2-[1-[4-[5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-yl]propan-2-ol
CID 162523182
5-[[6-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-7H-pyrrolo[2,3-b]pyrazin-2-yl]sulfanyl]-3,4-dihydro-1H-quinolin-2-one
CID 167534021
1-[4-[2-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrido[2,3-b]pyrazin-6-yl]sulfanyl-3-chloro-2-pyridinyl]piperidin-4-ol
CID 146553932
(5S)-1'-(4-bromophenyl)spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine
CID 146538401
(5S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine
CID 135337300

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-4-chloro-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[[2-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-4-chloro-3H-1,3-benzoxazol-2-one (CID 155796623) is 6-[[2-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-4-chloro-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[[2-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-4-chloro-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[[2-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-4-chloro-3H-1,3-benzoxazol-2-one is N[C@@H]1c2cccnc2CC12CCN(c1nc3ncc(Sc4cc(Cl)c5[nH]c(=O)oc5c4)nc3[nH]1)CC2.
What is the InChIKey of 6-[[2-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-4-chloro-3H-1,3-benzoxazol-2-one?
The InChIKey is WRNJMTVXCZMUKH-LJQANCHMSA-N. The full InChI is InChI=1S/C24H21ClN8O2S/c25-14-8-12(9-16-18(14)30-23(34)35-16)36-17-11-28-20-21(29-17)32-22(31-20)33-6-3-24(4-7-33)10-15-13(19(24)26)2-1-5-27-15/h1-2,5,8-9,11,19H,3-4,6-7,10,26H2,(H,30,34)(H,28,29,31,32)/t19-/m1/s1.
What are the key properties of 6-[[2-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-4-chloro-3H-1,3-benzoxazol-2-one?
6-[[2-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-4-chloro-3H-1,3-benzoxazol-2-one has a molecular weight of 521.01 g/mol, XLogP of 3.83, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-3H-imidazo[4,5-b]pyrazin-5-yl]sulfanyl]-4-chloro-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 155796623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).