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

C23H26ClN5OS2 — CID 164745721

IUPAC(3S,4S)-8-[5-[2-chloro-3-(4-methyl-1,3-thiazol-5-yl)phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESCc1ncsc1-c1cccc(Sc2cnc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)cn2)c1Cl
InChIInChI=1S/C23H26ClN5OS2/c1-14-21(31-13-28-14)16-4-3-5-17(20(16)24)32-19-11-26-18(10-27-19)29-8-6-23(7-9-29)12-30-15(2)22(23)25/h3-5,10-11,13,15,22H,6-9,12,25H2,1-2H3/t15-,22+/m0/s1
InChIKeyGLTPWGAUILZXQA-OYHNWAKOSA-N
MW488.08 g/mol
LogP5.05
Rot. Bonds4

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

(3S,4S)-8-[5-[2-chloro-3-(4-methyl-1,3-thiazol-5-yl)phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 164745721) has the molecular formula C23H26ClN5OS2 and a molecular weight of 488.08 g/mol. Its IUPAC name is (3S,4S)-8-[5-[2-chloro-3-(4-methyl-1,3-thiazol-5-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-(4-methyl-1,3-thiazol-5-yl)phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
PubChem CID164745721
Molecular FormulaC23H26ClN5OS2
Molecular Weight488.08 g/mol
Exact Mass487.13
IUPAC Name(3S,4S)-8-[5-[2-chloro-3-(4-methyl-1,3-thiazol-5-yl)phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESCc1ncsc1-c1cccc(Sc2cnc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)cn2)c1Cl
InChIInChI=1S/C23H26ClN5OS2/c1-14-21(31-13-28-14)16-4-3-5-17(20(16)24)32-19-11-26-18(10-27-19)29-8-6-23(7-9-29)12-30-15(2)22(23)25/h3-5,10-11,13,15,22H,6-9,12,25H2,1-2H3/t15-,22+/m0/s1
InChIKeyGLTPWGAUILZXQA-OYHNWAKOSA-N
XLogP5.05
TPSA77.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.08
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-8-[5-[2-chloro-3-(4-methyl-1,3-thiazol-5-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-(4-methyl-1,3-thiazol-5-yl)phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 164745721) is (3S,4S)-8-[5-[2-chloro-3-(4-methyl-1,3-thiazol-5-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-(4-methyl-1,3-thiazol-5-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-(4-methyl-1,3-thiazol-5-yl)phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is Cc1ncsc1-c1cccc(Sc2cnc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)cn2)c1Cl.
What is the InChIKey of (3S,4S)-8-[5-[2-chloro-3-(4-methyl-1,3-thiazol-5-yl)phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The InChIKey is GLTPWGAUILZXQA-OYHNWAKOSA-N. The full InChI is InChI=1S/C23H26ClN5OS2/c1-14-21(31-13-28-14)16-4-3-5-17(20(16)24)32-19-11-26-18(10-27-19)29-8-6-23(7-9-29)12-30-15(2)22(23)25/h3-5,10-11,13,15,22H,6-9,12,25H2,1-2H3/t15-,22+/m0/s1.
What are the key properties of (3S,4S)-8-[5-[2-chloro-3-(4-methyl-1,3-thiazol-5-yl)phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
(3S,4S)-8-[5-[2-chloro-3-(4-methyl-1,3-thiazol-5-yl)phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 488.08 g/mol, XLogP of 5.05, 4 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-(4-methyl-1,3-thiazol-5-yl)phenyl]sulfanylpyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 164745721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).