[6-(2,3-dichlorophenyl)-5-methyl-3-[(4S)-4-methyl-2,2-dioxo-2λ6-thia-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol

C21H25Cl2N3O3S — CID 161030014

IUPAC[6-(2,3-dichlorophenyl)-5-methyl-3-[(4S)-4-methyl-2,2-dioxo-2λ6-thia-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol
SMILESCc1nc(N2CCC3(CC2)CS(=O)(=O)C[C@H]3C)c(CO)nc1-c1cccc(Cl)c1Cl
InChIInChI=1S/C21H25Cl2N3O3S/c1-13-11-30(28,29)12-21(13)6-8-26(9-7-21)20-17(10-27)25-19(14(2)24-20)15-4-3-5-16(22)18(15)23/h3-5,13,27H,6-12H2,1-2H3/t13-/m1/s1
InChIKeyTZMGRLFUDNURBL-CYBMUJFWSA-N
MW470.42 g/mol
LogP3.90
Rot. Bonds3

About [6-(2,3-dichlorophenyl)-5-methyl-3-[(4S)-4-methyl-2,2-dioxo-2λ6-thia-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol

[6-(2,3-dichlorophenyl)-5-methyl-3-[(4S)-4-methyl-2,2-dioxo-2λ6-thia-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol (PubChem CID 161030014) has the molecular formula C21H25Cl2N3O3S and a molecular weight of 470.42 g/mol. Its IUPAC name is [6-(2,3-dichlorophenyl)-5-methyl-3-[(4S)-4-methyl-2,2-dioxo-2λ6-thia-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol.

Molecular Properties

Compound Name[6-(2,3-dichlorophenyl)-5-methyl-3-[(4S)-4-methyl-2,2-dioxo-2λ6-thia-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol
PubChem CID161030014
Molecular FormulaC21H25Cl2N3O3S
Molecular Weight470.42 g/mol
Exact Mass469.10
IUPAC Name[6-(2,3-dichlorophenyl)-5-methyl-3-[(4S)-4-methyl-2,2-dioxo-2λ6-thia-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol
SMILESCc1nc(N2CCC3(CC2)CS(=O)(=O)C[C@H]3C)c(CO)nc1-c1cccc(Cl)c1Cl
InChIInChI=1S/C21H25Cl2N3O3S/c1-13-11-30(28,29)12-21(13)6-8-26(9-7-21)20-17(10-27)25-19(14(2)24-20)15-4-3-5-16(22)18(15)23/h3-5,13,27H,6-12H2,1-2H3/t13-/m1/s1
InChIKeyTZMGRLFUDNURBL-CYBMUJFWSA-N
XLogP3.90
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.42
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [6-(2,3-dichlorophenyl)-5-methyl-3-[(4S)-4-methyl-2,2-dioxo-2λ6-thia-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-(2,3-dichlorophenyl)-5-methyl-3-[(4S)-4-methyl-2,2-dioxo-2λ6-thia-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol?
The IUPAC name of [6-(2,3-dichlorophenyl)-5-methyl-3-[(4S)-4-methyl-2,2-dioxo-2λ6-thia-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol (CID 161030014) is [6-(2,3-dichlorophenyl)-5-methyl-3-[(4S)-4-methyl-2,2-dioxo-2λ6-thia-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol.
What is the SMILES notation for [6-(2,3-dichlorophenyl)-5-methyl-3-[(4S)-4-methyl-2,2-dioxo-2λ6-thia-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol?
The canonical SMILES for [6-(2,3-dichlorophenyl)-5-methyl-3-[(4S)-4-methyl-2,2-dioxo-2λ6-thia-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol is Cc1nc(N2CCC3(CC2)CS(=O)(=O)C[C@H]3C)c(CO)nc1-c1cccc(Cl)c1Cl.
What is the InChIKey of [6-(2,3-dichlorophenyl)-5-methyl-3-[(4S)-4-methyl-2,2-dioxo-2λ6-thia-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol?
The InChIKey is TZMGRLFUDNURBL-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H25Cl2N3O3S/c1-13-11-30(28,29)12-21(13)6-8-26(9-7-21)20-17(10-27)25-19(14(2)24-20)15-4-3-5-16(22)18(15)23/h3-5,13,27H,6-12H2,1-2H3/t13-/m1/s1.
What are the key properties of [6-(2,3-dichlorophenyl)-5-methyl-3-[(4S)-4-methyl-2,2-dioxo-2λ6-thia-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol?
[6-(2,3-dichlorophenyl)-5-methyl-3-[(4S)-4-methyl-2,2-dioxo-2λ6-thia-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol has a molecular weight of 470.42 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2,3-dichlorophenyl)-5-methyl-3-[(4S)-4-methyl-2,2-dioxo-2λ6-thia-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol is sourced from PubChem (CID 161030014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).