2-[[4-[5-[6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]ethanol

C24H25N5O3S — CID 121399516

IUPAC2-[[4-[5-[6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]ethanol
SMILESCC(C)S(=O)c1ccc(-c2cncc(-c3nnc(-c4ccc(CNCCO)cc4)o3)n2)cc1
InChIInChI=1S/C24H25N5O3S/c1-16(2)33(31)20-9-7-18(8-10-20)21-14-26-15-22(27-21)24-29-28-23(32-24)19-5-3-17(4-6-19)13-25-11-12-30/h3-10,14-16,25,30H,11-13H2,1-2H3
InChIKeyMKLPCQYBCGIYKO-UHFFFAOYSA-N
MW463.56 g/mol
LogP3.46
Rot. Bonds9

About 2-[[4-[5-[6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]ethanol

2-[[4-[5-[6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]ethanol (PubChem CID 121399516) has the molecular formula C24H25N5O3S and a molecular weight of 463.56 g/mol. Its IUPAC name is 2-[[4-[5-[6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]ethanol.

Molecular Properties

Compound Name2-[[4-[5-[6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]ethanol
PubChem CID121399516
Molecular FormulaC24H25N5O3S
Molecular Weight463.56 g/mol
Exact Mass463.17
IUPAC Name2-[[4-[5-[6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]ethanol
SMILESCC(C)S(=O)c1ccc(-c2cncc(-c3nnc(-c4ccc(CNCCO)cc4)o3)n2)cc1
InChIInChI=1S/C24H25N5O3S/c1-16(2)33(31)20-9-7-18(8-10-20)21-14-26-15-22(27-21)24-29-28-23(32-24)19-5-3-17(4-6-19)13-25-11-12-30/h3-10,14-16,25,30H,11-13H2,1-2H3
InChIKeyMKLPCQYBCGIYKO-UHFFFAOYSA-N
XLogP3.46
TPSA114.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[5-[3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methyl]cyclopropanamine;molecular hydrogen;hydrate
CID 158342958
2-[4-[5-[3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]ethanamine
CID 158646588
2-[3-methyl-6-(2-methylsulfinylphenyl)pyrazin-2-yl]-5-(3-methylthiophen-2-yl)-1,3,4-oxadiazole;2-[[4-[5-[3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]ethanol;N-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]acetamide;molecular hydrogen;hydrate
CID 159184346
4-[5-[3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]aniline
CID 167196720
5-[4-(4-methoxybutan-2-ylsulfinyl)phenyl]-3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine
CID 135137180
(1S)-1-[4-[5-[6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]ethanamine
CID 135132460
N-methyl-1-[3-[5-[6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methanamine
CID 122644850
5-[4-[(Z)-ethylidene(oxan-4-yl)-λ4-sulfanyl]phenyl]-3-[5-[4-[(2-fluoroethylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine
CID 149373962
3-[5-(3-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfinylphenyl)pyrazin-2-amine
CID 135270145
(3S)-1-[6-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]pyrrolidin-3-ol
CID 123647625
3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfinylphenyl)pyrazin-2-amine
CID 138494642
3-[[4-[5-[(2S)-2-phenylhexyl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]propanoic acid
CID 125469213

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-[6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]ethanol?
The IUPAC name of 2-[[4-[5-[6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]ethanol (CID 121399516) is 2-[[4-[5-[6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]ethanol.
What is the SMILES notation for 2-[[4-[5-[6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]ethanol?
The canonical SMILES for 2-[[4-[5-[6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]ethanol is CC(C)S(=O)c1ccc(-c2cncc(-c3nnc(-c4ccc(CNCCO)cc4)o3)n2)cc1.
What is the InChIKey of 2-[[4-[5-[6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]ethanol?
The InChIKey is MKLPCQYBCGIYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3S/c1-16(2)33(31)20-9-7-18(8-10-20)21-14-26-15-22(27-21)24-29-28-23(32-24)19-5-3-17(4-6-19)13-25-11-12-30/h3-10,14-16,25,30H,11-13H2,1-2H3.
What are the key properties of 2-[[4-[5-[6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]ethanol?
2-[[4-[5-[6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]ethanol has a molecular weight of 463.56 g/mol, XLogP of 3.46, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[5-[6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methylamino]ethanol is sourced from PubChem (CID 121399516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).