[6-(2-chloro-3-methoxyphenyl)sulfanyl-3-[(3S)-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol

C20H23ClIN3O3S — CID 138553274

IUPAC[6-(2-chloro-3-methoxyphenyl)sulfanyl-3-[(3S)-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol
SMILESCOc1cccc(Sc2cnc(N3CCC4(CC3)CO[C@@H](I)C4)c(CO)n2)c1Cl
InChIInChI=1S/C20H23ClIN3O3S/c1-27-14-3-2-4-15(18(14)21)29-17-10-23-19(13(11-26)24-17)25-7-5-20(6-8-25)9-16(22)28-12-20/h2-4,10,16,26H,5-9,11-12H2,1H3/t16-/m1/s1
InChIKeyPNTPXOFXMPDBFL-MRXNPFEDSA-N
MW547.85 g/mol
LogP4.55
Rot. Bonds5

About [6-(2-chloro-3-methoxyphenyl)sulfanyl-3-[(3S)-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol

[6-(2-chloro-3-methoxyphenyl)sulfanyl-3-[(3S)-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol (PubChem CID 138553274) has the molecular formula C20H23ClIN3O3S and a molecular weight of 547.85 g/mol. Its IUPAC name is [6-(2-chloro-3-methoxyphenyl)sulfanyl-3-[(3S)-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol.

Molecular Properties

Compound Name[6-(2-chloro-3-methoxyphenyl)sulfanyl-3-[(3S)-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol
PubChem CID138553274
Molecular FormulaC20H23ClIN3O3S
Molecular Weight547.85 g/mol
Exact Mass547.02
IUPAC Name[6-(2-chloro-3-methoxyphenyl)sulfanyl-3-[(3S)-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol
SMILESCOc1cccc(Sc2cnc(N3CCC4(CC3)CO[C@@H](I)C4)c(CO)n2)c1Cl
InChIInChI=1S/C20H23ClIN3O3S/c1-27-14-3-2-4-15(18(14)21)29-17-10-23-19(13(11-26)24-17)25-7-5-20(6-8-25)9-16(22)28-12-20/h2-4,10,16,26H,5-9,11-12H2,1H3/t16-/m1/s1
InChIKeyPNTPXOFXMPDBFL-MRXNPFEDSA-N
XLogP4.55
TPSA67.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.85
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze [6-(2-chloro-3-methoxyphenyl)sulfanyl-3-[(3S)-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol with MolForge

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Launch Full Analysis

Related Compounds

[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2-chloro-3-methoxyphenyl)sulfanylpyrazin-2-yl]methanol;sulfane
CID 157428355
[6-[[3-chloro-2-[3-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-4-pyridinyl]sulfanyl]-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol
CID 166915043
2-[1-[3-chloro-4-[6-(hydroxymethyl)-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-pyridinyl]pyrrolidin-2-yl]acetonitrile
CID 163941747
2-[1-[3-chloro-4-[6-(hydroxymethyl)-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-pyridinyl]pyrrolidin-2-yl]acetamide
CID 163881353
[3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(4-methylspiro[2H-pyrido[3,2-b][1,4]oxazine-3,1'-cyclopentane]-8-yl)sulfanylpyrazin-2-yl]methanol
CID 166990219
N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-(oxomethylidene)pyridine-3-carboxamide
CID 176529578
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
6-amino-5-(2-chloro-3-methoxyphenyl)sulfanyl-3-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one
CID 135230949
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
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
[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
[6-(2-chloro-3-propan-2-yloxyphenyl)-5-methyl-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol
CID 139309975

Frequently Asked Questions

What is the IUPAC name of [6-(2-chloro-3-methoxyphenyl)sulfanyl-3-[(3S)-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol?
The IUPAC name of [6-(2-chloro-3-methoxyphenyl)sulfanyl-3-[(3S)-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol (CID 138553274) is [6-(2-chloro-3-methoxyphenyl)sulfanyl-3-[(3S)-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol.
What is the SMILES notation for [6-(2-chloro-3-methoxyphenyl)sulfanyl-3-[(3S)-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol?
The canonical SMILES for [6-(2-chloro-3-methoxyphenyl)sulfanyl-3-[(3S)-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol is COc1cccc(Sc2cnc(N3CCC4(CC3)CO[C@@H](I)C4)c(CO)n2)c1Cl.
What is the InChIKey of [6-(2-chloro-3-methoxyphenyl)sulfanyl-3-[(3S)-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol?
The InChIKey is PNTPXOFXMPDBFL-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H23ClIN3O3S/c1-27-14-3-2-4-15(18(14)21)29-17-10-23-19(13(11-26)24-17)25-7-5-20(6-8-25)9-16(22)28-12-20/h2-4,10,16,26H,5-9,11-12H2,1H3/t16-/m1/s1.
What are the key properties of [6-(2-chloro-3-methoxyphenyl)sulfanyl-3-[(3S)-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol?
[6-(2-chloro-3-methoxyphenyl)sulfanyl-3-[(3S)-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol has a molecular weight of 547.85 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-chloro-3-methoxyphenyl)sulfanyl-3-[(3S)-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol is sourced from PubChem (CID 138553274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).