8-[5-(4-bromo-3-chlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decane

C19H21BrClN3S — CID 145210227

IUPAC8-[5-(4-bromo-3-chlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decane
SMILESClc1cc(Sc2cnc(N3CCC4(CCCC4)CC3)cn2)ccc1Br
InChIInChI=1S/C19H21BrClN3S/c20-15-4-3-14(11-16(15)21)25-18-13-22-17(12-23-18)24-9-7-19(8-10-24)5-1-2-6-19/h3-4,11-13H,1-2,5-10H2
InChIKeyJKPCHCWZQSRENC-UHFFFAOYSA-N
MW438.82 g/mol
LogP6.20
Rot. Bonds3

About 8-[5-(4-bromo-3-chlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decane

8-[5-(4-bromo-3-chlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decane (PubChem CID 145210227) has the molecular formula C19H21BrClN3S and a molecular weight of 438.82 g/mol. Its IUPAC name is 8-[5-(4-bromo-3-chlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name8-[5-(4-bromo-3-chlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decane
PubChem CID145210227
Molecular FormulaC19H21BrClN3S
Molecular Weight438.82 g/mol
Exact Mass437.03
IUPAC Name8-[5-(4-bromo-3-chlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decane
SMILESClc1cc(Sc2cnc(N3CCC4(CCCC4)CC3)cn2)ccc1Br
InChIInChI=1S/C19H21BrClN3S/c20-15-4-3-14(11-16(15)21)25-18-13-22-17(12-23-18)24-9-7-19(8-10-24)5-1-2-6-19/h3-4,11-13H,1-2,5-10H2
InChIKeyJKPCHCWZQSRENC-UHFFFAOYSA-N
XLogP6.20
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.82
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[5-(8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanylphenyl]methanol
CID 145210172
4-[5-(8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-3-chloropyridin-2-amine;formonitrile
CID 145210242
8-(5-chloro-2-pyridinyl)-8-azaspiro[4.5]decane
CID 66233219
2-[3-[5-(8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]-1,3-thiazole-4-carbonitrile
CID 166932744
N-[3-[5-(8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]pyrimidine-2-carboxamide
CID 166932794
[2-(8-azaspiro[4.5]decan-8-yl)-5-chloro-4-pyridinyl]methanol
CID 114920391
4-methyl-1-(5-phenylsulfanylpyrazin-2-yl)piperidin-4-amine
CID 175845610
8-[5-[[4-chloro-2-(pyrazin-2-ylmethyl)-1H-benzimidazol-5-yl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decane
CID 167307551
8-[5-[[4-chloro-2-(oxolan-3-yloxy)-1H-benzimidazol-5-yl]sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decane
CID 167307783
6-[5-(8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-3-(1H-benzimidazol-2-ylmethyl)-5-chloro-4-methylidenequinazoline
CID 167307497
8-(3,5-dibromo-2-pyridinyl)-8-azaspiro[4.5]decane
CID 113413836
8-azaspiro[4.5]decan-8-yl-(4-bromo-3-chlorophenyl)methanone
CID 81307681

Frequently Asked Questions

What is the IUPAC name of 8-[5-(4-bromo-3-chlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decane?
The IUPAC name of 8-[5-(4-bromo-3-chlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decane (CID 145210227) is 8-[5-(4-bromo-3-chlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decane.
What is the SMILES notation for 8-[5-(4-bromo-3-chlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decane?
The canonical SMILES for 8-[5-(4-bromo-3-chlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decane is Clc1cc(Sc2cnc(N3CCC4(CCCC4)CC3)cn2)ccc1Br.
What is the InChIKey of 8-[5-(4-bromo-3-chlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decane?
The InChIKey is JKPCHCWZQSRENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrClN3S/c20-15-4-3-14(11-16(15)21)25-18-13-22-17(12-23-18)24-9-7-19(8-10-24)5-1-2-6-19/h3-4,11-13H,1-2,5-10H2.
What are the key properties of 8-[5-(4-bromo-3-chlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decane?
8-[5-(4-bromo-3-chlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decane has a molecular weight of 438.82 g/mol, XLogP of 6.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-(4-bromo-3-chlorophenyl)sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decane is sourced from PubChem (CID 145210227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).