(3S,4S)-8-[5-[2-chloro-3-(1-ethylpyrazol-4-yl)phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

C24H29ClN6OS — CID 164745729

IUPAC(3S,4S)-8-[5-[2-chloro-3-(1-ethylpyrazol-4-yl)phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESCCn1cc(-c2cccc(Sc3cnc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N)cn3)c2Cl)cn1
InChIInChI=1S/C24H29ClN6OS/c1-3-31-14-17(11-29-31)18-5-4-6-19(22(18)25)33-21-13-27-20(12-28-21)30-9-7-24(8-10-30)15-32-16(2)23(24)26/h4-6,11-14,16,23H,3,7-10,15,26H2,1-2H3/t16-,23+/m0/s1
InChIKeyNURUXGCLJCFONF-QMHKHESXSA-N
MW485.06 g/mol
LogP4.50
Rot. Bonds5

About (3S,4S)-8-[5-[2-chloro-3-(1-ethylpyrazol-4-yl)phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

(3S,4S)-8-[5-[2-chloro-3-(1-ethylpyrazol-4-yl)phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 164745729) has the molecular formula C24H29ClN6OS and a molecular weight of 485.06 g/mol. Its IUPAC name is (3S,4S)-8-[5-[2-chloro-3-(1-ethylpyrazol-4-yl)phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(3S,4S)-8-[5-[2-chloro-3-(1-ethylpyrazol-4-yl)phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
PubChem CID164745729
Molecular FormulaC24H29ClN6OS
Molecular Weight485.06 g/mol
Exact Mass484.18
IUPAC Name(3S,4S)-8-[5-[2-chloro-3-(1-ethylpyrazol-4-yl)phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESCCn1cc(-c2cccc(Sc3cnc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N)cn3)c2Cl)cn1
InChIInChI=1S/C24H29ClN6OS/c1-3-31-14-17(11-29-31)18-5-4-6-19(22(18)25)33-21-13-27-20(12-28-21)30-9-7-24(8-10-30)15-32-16(2)23(24)26/h4-6,11-14,16,23H,3,7-10,15,26H2,1-2H3/t16-,23+/m0/s1
InChIKeyNURUXGCLJCFONF-QMHKHESXSA-N
XLogP4.50
TPSA82.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.06
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S,4S)-8-[5-[2-chloro-3-(1-ethylpyrazol-4-yl)phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine 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 33
CID 163954604
US11827644, Example 23
CID 164035821
US11827644, Example 34
CID 164139990
US11827644, Example 26
CID 164167630
US11827644, Example 9
CID 164745658
US11827644, Example 42
CID 164745696
US11827644, Example 18
CID 164745705

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-8-[5-[2-chloro-3-(1-ethylpyrazol-4-yl)phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (3S,4S)-8-[5-[2-chloro-3-(1-ethylpyrazol-4-yl)phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 164745729) is (3S,4S)-8-[5-[2-chloro-3-(1-ethylpyrazol-4-yl)phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (3S,4S)-8-[5-[2-chloro-3-(1-ethylpyrazol-4-yl)phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (3S,4S)-8-[5-[2-chloro-3-(1-ethylpyrazol-4-yl)phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is CCn1cc(-c2cccc(Sc3cnc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N)cn3)c2Cl)cn1.
What is the InChIKey of (3S,4S)-8-[5-[2-chloro-3-(1-ethylpyrazol-4-yl)phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The InChIKey is NURUXGCLJCFONF-QMHKHESXSA-N. The full InChI is InChI=1S/C24H29ClN6OS/c1-3-31-14-17(11-29-31)18-5-4-6-19(22(18)25)33-21-13-27-20(12-28-21)30-9-7-24(8-10-30)15-32-16(2)23(24)26/h4-6,11-14,16,23H,3,7-10,15,26H2,1-2H3/t16-,23+/m0/s1.
What are the key properties of (3S,4S)-8-[5-[2-chloro-3-(1-ethylpyrazol-4-yl)phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
(3S,4S)-8-[5-[2-chloro-3-(1-ethylpyrazol-4-yl)phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 485.06 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-8-[5-[2-chloro-3-(1-ethylpyrazol-4-yl)phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 164745729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).