2-[4-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]pyrazol-1-yl]ethanol

C24H29ClN6O2S — CID 164745696

IUPAC2-[4-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]pyrazol-1-yl]ethanol
SMILESC[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(-c5cnn(CCO)c5)c4Cl)cn3)CC2)[C@@H]1N
InChIInChI=1S/C24H29ClN6O2S/c1-16-23(26)24(15-33-16)5-7-30(8-6-24)20-12-28-21(13-27-20)34-19-4-2-3-18(22(19)25)17-11-29-31(14-17)9-10-32/h2-4,11-14,16,23,32H,5-10,15,26H2,1H3/t16-,23+/m0/s1
InChIKeySYMAGPNKYNXRMA-QMHKHESXSA-N
MW501.06 g/mol
LogP3.47
Rot. Bonds6

About 2-[4-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]pyrazol-1-yl]ethanol

2-[4-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]pyrazol-1-yl]ethanol (PubChem CID 164745696) has the molecular formula C24H29ClN6O2S and a molecular weight of 501.06 g/mol. Its IUPAC name is 2-[4-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]pyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]pyrazol-1-yl]ethanol
PubChem CID164745696
Molecular FormulaC24H29ClN6O2S
Molecular Weight501.06 g/mol
Exact Mass500.18
IUPAC Name2-[4-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]pyrazol-1-yl]ethanol
SMILESC[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(-c5cnn(CCO)c5)c4Cl)cn3)CC2)[C@@H]1N
InChIInChI=1S/C24H29ClN6O2S/c1-16-23(26)24(15-33-16)5-7-30(8-6-24)20-12-28-21(13-27-20)34-19-4-2-3-18(22(19)25)17-11-29-31(14-17)9-10-32/h2-4,11-14,16,23,32H,5-10,15,26H2,1H3/t16-,23+/m0/s1
InChIKeySYMAGPNKYNXRMA-QMHKHESXSA-N
XLogP3.47
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.06
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[4-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]pyrazol-1-yl]ethanol with MolForge

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Related Compounds

(3S,4S)-8-{7-[(2-amino-3-chloropyridin-4-yl)sulfanyl]-6-methylpyrazolo[1,5-a]pyrazin-4-yl}-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 153313134
US11827644, Example 6
CID 159742132
US11827644, Example 44
CID 163472748
US11827644, Example 32
CID 163571616
US11827644, Example 29
CID 163717781
US11827644, Example 23
CID 164035821
US11827644, Example 34
CID 164139990
US11827644, Example 9
CID 164745658
US11827644, Example 16
CID 164745721
US11827644, Example 5
CID 164745726
US11827644, Example 40
CID 164745729
US11827644, Example 8
CID 164745739

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]pyrazol-1-yl]ethanol?
The IUPAC name of 2-[4-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]pyrazol-1-yl]ethanol (CID 164745696) is 2-[4-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]pyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[4-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]pyrazol-1-yl]ethanol?
The canonical SMILES for 2-[4-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]pyrazol-1-yl]ethanol is C[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(-c5cnn(CCO)c5)c4Cl)cn3)CC2)[C@@H]1N.
What is the InChIKey of 2-[4-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]pyrazol-1-yl]ethanol?
The InChIKey is SYMAGPNKYNXRMA-QMHKHESXSA-N. The full InChI is InChI=1S/C24H29ClN6O2S/c1-16-23(26)24(15-33-16)5-7-30(8-6-24)20-12-28-21(13-27-20)34-19-4-2-3-18(22(19)25)17-11-29-31(14-17)9-10-32/h2-4,11-14,16,23,32H,5-10,15,26H2,1H3/t16-,23+/m0/s1.
What are the key properties of 2-[4-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]pyrazol-1-yl]ethanol?
2-[4-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]pyrazol-1-yl]ethanol has a molecular weight of 501.06 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]pyrazol-1-yl]ethanol is sourced from PubChem (CID 164745696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).