2-[1-[4-[5-[(4S)-4-aminospiro[4,6-dihydrocyclopenta[d][1,3]oxazole-5,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-yl]propan-2-ol

C26H32ClN7O3S — CID 162523297

IUPAC2-[1-[4-[5-[(4S)-4-aminospiro[4,6-dihydrocyclopenta[d][1,3]oxazole-5,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-yl]propan-2-ol
SMILESCC(C)(O)C1CN(c2nccc(Sc3cnc(N4CCC5(CC4)Cc4ocnc4[C@H]5N)c(CO)n3)c2Cl)C1
InChIInChI=1S/C26H32ClN7O3S/c1-25(2,36)15-11-34(12-15)24-20(27)18(3-6-29-24)38-19-10-30-23(16(13-35)32-19)33-7-4-26(5-8-33)9-17-21(22(26)28)31-14-37-17/h3,6,10,14-15,22,35-36H,4-5,7-9,11-13,28H2,1-2H3/t22-/m1/s1
InChIKeyRGJABUYUDCGGFN-JOCHJYFZSA-N
MW558.11 g/mol
LogP3.21
Rot. Bonds6

About 2-[1-[4-[5-[(4S)-4-aminospiro[4,6-dihydrocyclopenta[d][1,3]oxazole-5,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-yl]propan-2-ol

2-[1-[4-[5-[(4S)-4-aminospiro[4,6-dihydrocyclopenta[d][1,3]oxazole-5,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-yl]propan-2-ol (PubChem CID 162523297) has the molecular formula C26H32ClN7O3S and a molecular weight of 558.11 g/mol. Its IUPAC name is 2-[1-[4-[5-[(4S)-4-aminospiro[4,6-dihydrocyclopenta[d][1,3]oxazole-5,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-yl]propan-2-ol.

Molecular Properties

Compound Name2-[1-[4-[5-[(4S)-4-aminospiro[4,6-dihydrocyclopenta[d][1,3]oxazole-5,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-yl]propan-2-ol
PubChem CID162523297
Molecular FormulaC26H32ClN7O3S
Molecular Weight558.11 g/mol
Exact Mass557.20
IUPAC Name2-[1-[4-[5-[(4S)-4-aminospiro[4,6-dihydrocyclopenta[d][1,3]oxazole-5,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-yl]propan-2-ol
SMILESCC(C)(O)C1CN(c2nccc(Sc3cnc(N4CCC5(CC4)Cc4ocnc4[C@H]5N)c(CO)n3)c2Cl)C1
InChIInChI=1S/C26H32ClN7O3S/c1-25(2,36)15-11-34(12-15)24-20(27)18(3-6-29-24)38-19-10-30-23(16(13-35)32-19)33-7-4-26(5-8-33)9-17-21(22(26)28)31-14-37-17/h3,6,10,14-15,22,35-36H,4-5,7-9,11-13,28H2,1-2H3/t22-/m1/s1
InChIKeyRGJABUYUDCGGFN-JOCHJYFZSA-N
XLogP3.21
TPSA137.66 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.11
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 2-[1-[4-[5-[(4S)-4-aminospiro[4,6-dihydrocyclopenta[d][1,3]oxazole-5,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-yl]propan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

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
2-[1-[4-[5-[(7S)-7-aminospiro[5,7-dihydrocyclopenta[c]pyridine-6,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-yl]propan-2-ol
CID 162523238
2-[1-[3-chloro-4-[5-(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-2-pyridinyl]azetidin-3-yl]propan-2-ol
CID 166915025
1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-ol
CID 138544751
2-[1-[4-[5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-(hydroxymethyl)-3-methylpyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-yl]propan-2-ol
CID 162523231
1-[1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-yl]cyclopropan-1-ol
CID 162523200
tert-butyl N-[1-[1-[5-[[3-chloro-2-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-4-pyridinyl]sulfanyl]-3-(hydroxymethyl)pyrazin-2-yl]-4-methylpiperidin-4-yl]-2-methoxyethyl]carbamate
CID 168832101
[3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-[[3-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]methanol
CID 154662909
[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[3-chloro-2-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-4-pyridinyl]sulfanyl]pyrazin-2-yl]methanol
CID 162523273
[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[3-chloro-2-[3-ethyl-3-(hydroxymethyl)azetidin-1-yl]-4-pyridinyl]sulfanyl]pyrazin-2-yl]methanol
CID 162523257
[3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]methanol
CID 162492945
[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(4R)-4-amino-2-fluoro-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol
CID 162492921

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[5-[(4S)-4-aminospiro[4,6-dihydrocyclopenta[d][1,3]oxazole-5,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-yl]propan-2-ol?
The IUPAC name of 2-[1-[4-[5-[(4S)-4-aminospiro[4,6-dihydrocyclopenta[d][1,3]oxazole-5,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-yl]propan-2-ol (CID 162523297) is 2-[1-[4-[5-[(4S)-4-aminospiro[4,6-dihydrocyclopenta[d][1,3]oxazole-5,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-yl]propan-2-ol.
What is the SMILES notation for 2-[1-[4-[5-[(4S)-4-aminospiro[4,6-dihydrocyclopenta[d][1,3]oxazole-5,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-yl]propan-2-ol?
The canonical SMILES for 2-[1-[4-[5-[(4S)-4-aminospiro[4,6-dihydrocyclopenta[d][1,3]oxazole-5,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-yl]propan-2-ol is CC(C)(O)C1CN(c2nccc(Sc3cnc(N4CCC5(CC4)Cc4ocnc4[C@H]5N)c(CO)n3)c2Cl)C1.
What is the InChIKey of 2-[1-[4-[5-[(4S)-4-aminospiro[4,6-dihydrocyclopenta[d][1,3]oxazole-5,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-yl]propan-2-ol?
The InChIKey is RGJABUYUDCGGFN-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H32ClN7O3S/c1-25(2,36)15-11-34(12-15)24-20(27)18(3-6-29-24)38-19-10-30-23(16(13-35)32-19)33-7-4-26(5-8-33)9-17-21(22(26)28)31-14-37-17/h3,6,10,14-15,22,35-36H,4-5,7-9,11-13,28H2,1-2H3/t22-/m1/s1.
What are the key properties of 2-[1-[4-[5-[(4S)-4-aminospiro[4,6-dihydrocyclopenta[d][1,3]oxazole-5,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-yl]propan-2-ol?
2-[1-[4-[5-[(4S)-4-aminospiro[4,6-dihydrocyclopenta[d][1,3]oxazole-5,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-yl]propan-2-ol has a molecular weight of 558.11 g/mol, XLogP of 3.21, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[5-[(4S)-4-aminospiro[4,6-dihydrocyclopenta[d][1,3]oxazole-5,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-yl]propan-2-ol is sourced from PubChem (CID 162523297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).