8-[5-(2,3-dichlorophenyl)sulfanyl-6-methyl-3-[2-[(2R)-oxan-2-yl]pyrazol-3-yl]pyrazin-2-yl]-8-azaspiro[4.5]decane

C28H33Cl2N5OS — CID 162690188

IUPAC8-[5-(2,3-dichlorophenyl)sulfanyl-6-methyl-3-[2-[(2R)-oxan-2-yl]pyrazol-3-yl]pyrazin-2-yl]-8-azaspiro[4.5]decane
SMILESCc1nc(N2CCC3(CCCC3)CC2)c(-c2ccnn2[C@H]2CCCCO2)nc1Sc1cccc(Cl)c1Cl
InChIInChI=1S/C28H33Cl2N5OS/c1-19-27(37-22-8-6-7-20(29)24(22)30)33-25(21-10-15-31-35(21)23-9-2-5-18-36-23)26(32-19)34-16-13-28(14-17-34)11-3-4-12-28/h6-8,10,15,23H,2-5,9,11-14,16-18H2,1H3/t23-/m1/s1
InChIKeyFPZKKVCJEGHLBN-HSZRJFAPSA-N
MW558.58 g/mol
LogP7.97
Rot. Bonds5

About 8-[5-(2,3-dichlorophenyl)sulfanyl-6-methyl-3-[2-[(2R)-oxan-2-yl]pyrazol-3-yl]pyrazin-2-yl]-8-azaspiro[4.5]decane

8-[5-(2,3-dichlorophenyl)sulfanyl-6-methyl-3-[2-[(2R)-oxan-2-yl]pyrazol-3-yl]pyrazin-2-yl]-8-azaspiro[4.5]decane (PubChem CID 162690188) has the molecular formula C28H33Cl2N5OS and a molecular weight of 558.58 g/mol. Its IUPAC name is 8-[5-(2,3-dichlorophenyl)sulfanyl-6-methyl-3-[2-[(2R)-oxan-2-yl]pyrazol-3-yl]pyrazin-2-yl]-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name8-[5-(2,3-dichlorophenyl)sulfanyl-6-methyl-3-[2-[(2R)-oxan-2-yl]pyrazol-3-yl]pyrazin-2-yl]-8-azaspiro[4.5]decane
PubChem CID162690188
Molecular FormulaC28H33Cl2N5OS
Molecular Weight558.58 g/mol
Exact Mass557.18
IUPAC Name8-[5-(2,3-dichlorophenyl)sulfanyl-6-methyl-3-[2-[(2R)-oxan-2-yl]pyrazol-3-yl]pyrazin-2-yl]-8-azaspiro[4.5]decane
SMILESCc1nc(N2CCC3(CCCC3)CC2)c(-c2ccnn2[C@H]2CCCCO2)nc1Sc1cccc(Cl)c1Cl
InChIInChI=1S/C28H33Cl2N5OS/c1-19-27(37-22-8-6-7-20(29)24(22)30)33-25(21-10-15-31-35(21)23-9-2-5-18-36-23)26(32-19)34-16-13-28(14-17-34)11-3-4-12-28/h6-8,10,15,23H,2-5,9,11-14,16-18H2,1H3/t23-/m1/s1
InChIKeyFPZKKVCJEGHLBN-HSZRJFAPSA-N
XLogP7.97
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.58
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-[5-(2,3-dichlorophenyl)sulfanyl-6-methyl-3-[2-[(2R)-oxan-2-yl]pyrazol-3-yl]pyrazin-2-yl]-8-azaspiro[4.5]decane with MolForge

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Related Compounds

tert-butyl N-[(4R)-8-[5-(2,3-dichlorophenyl)sulfanyl-6-methyl-3-[2-(oxan-2-yl)pyrazol-3-yl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-yl]carbamate
CID 134182822
1-[3-(8-azaspiro[4.5]decan-8-yl)-6-(2,3-dichlorophenyl)sulfanyl-5-methylpyrazin-2-yl]ethane-1,2-diol
CID 145442807
1-[5-(2,3-dichlorophenyl)sulfanyl-3-ethyl-6-methylpyrazin-2-yl]piperidine-4,4-diamine
CID 145442767
[6-(2,3-dichlorophenyl)sulfanyl-3-[(3S,4S)-3,4-dimethyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methylpyrazin-2-yl]methanol
CID 167546516
[6-(2,3-dichlorophenyl)sulfanyl-3-(4-ethyl-4-methylpiperidin-1-yl)-5-methylpyrazin-2-yl]methanol
CID 139309758
3-(4-amino-8-azaspiro[4.5]decan-8-yl)-6-[(2,3-dichloro-4-pyridinyl)sulfanyl]-5-methylpyrazine-2-carboxamide
CID 155323370
4-amino-1-[5-(2,3-dichlorophenyl)sulfanyl-6-methylpyrazin-2-yl]-N-(oxan-4-yl)piperidine-4-carboxamide
CID 134182976
6-amino-2-(8-azaspiro[4.5]decan-8-yl)-5-[(3-chloro-2-pyrrolidin-1-yl-4-pyridinyl)sulfanyl]-3-methylpyrimidin-4-one
CID 145210053
5-(2,3-dichlorophenyl)sulfanyl-6-methyl-N-spiro[3.4]octan-7-ylpyrazin-2-amine
CID 147408586
6-(2,3-dichlorophenyl)-5-methyl-3-(1-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carboperoxoic acid
CID 166963294
2-[2-(oxan-2-yl)pyrazol-3-yl]-5,6,7,8-tetrahydroquinoline
CID 159173812
methyl 6-(2,3-dichlorophenyl)sulfanyl-5-methyl-3-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-8-azaspiro[4.5]decan-8-yl]pyridine-2-carboxylate
CID 153313118

Frequently Asked Questions

What is the IUPAC name of 8-[5-(2,3-dichlorophenyl)sulfanyl-6-methyl-3-[2-[(2R)-oxan-2-yl]pyrazol-3-yl]pyrazin-2-yl]-8-azaspiro[4.5]decane?
The IUPAC name of 8-[5-(2,3-dichlorophenyl)sulfanyl-6-methyl-3-[2-[(2R)-oxan-2-yl]pyrazol-3-yl]pyrazin-2-yl]-8-azaspiro[4.5]decane (CID 162690188) is 8-[5-(2,3-dichlorophenyl)sulfanyl-6-methyl-3-[2-[(2R)-oxan-2-yl]pyrazol-3-yl]pyrazin-2-yl]-8-azaspiro[4.5]decane.
What is the SMILES notation for 8-[5-(2,3-dichlorophenyl)sulfanyl-6-methyl-3-[2-[(2R)-oxan-2-yl]pyrazol-3-yl]pyrazin-2-yl]-8-azaspiro[4.5]decane?
The canonical SMILES for 8-[5-(2,3-dichlorophenyl)sulfanyl-6-methyl-3-[2-[(2R)-oxan-2-yl]pyrazol-3-yl]pyrazin-2-yl]-8-azaspiro[4.5]decane is Cc1nc(N2CCC3(CCCC3)CC2)c(-c2ccnn2[C@H]2CCCCO2)nc1Sc1cccc(Cl)c1Cl.
What is the InChIKey of 8-[5-(2,3-dichlorophenyl)sulfanyl-6-methyl-3-[2-[(2R)-oxan-2-yl]pyrazol-3-yl]pyrazin-2-yl]-8-azaspiro[4.5]decane?
The InChIKey is FPZKKVCJEGHLBN-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H33Cl2N5OS/c1-19-27(37-22-8-6-7-20(29)24(22)30)33-25(21-10-15-31-35(21)23-9-2-5-18-36-23)26(32-19)34-16-13-28(14-17-34)11-3-4-12-28/h6-8,10,15,23H,2-5,9,11-14,16-18H2,1H3/t23-/m1/s1.
What are the key properties of 8-[5-(2,3-dichlorophenyl)sulfanyl-6-methyl-3-[2-[(2R)-oxan-2-yl]pyrazol-3-yl]pyrazin-2-yl]-8-azaspiro[4.5]decane?
8-[5-(2,3-dichlorophenyl)sulfanyl-6-methyl-3-[2-[(2R)-oxan-2-yl]pyrazol-3-yl]pyrazin-2-yl]-8-azaspiro[4.5]decane has a molecular weight of 558.58 g/mol, XLogP of 7.97, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-(2,3-dichlorophenyl)sulfanyl-6-methyl-3-[2-[(2R)-oxan-2-yl]pyrazol-3-yl]pyrazin-2-yl]-8-azaspiro[4.5]decane is sourced from PubChem (CID 162690188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).