3-[3-[4-(methylaminomethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine

C24H27N5O3S — CID 71557894

IUPAC3-[3-[4-(methylaminomethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine
SMILESCNCc1ccc(C2=NOC(c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3N)C2)cc1
InChIInChI=1S/C24H27N5O3S/c1-15(2)33(30,31)19-10-8-18(9-11-19)21-14-27-24(25)23(28-21)22-12-20(29-32-22)17-6-4-16(5-7-17)13-26-3/h4-11,14-15,22,26H,12-13H2,1-3H3,(H2,25,27)
InChIKeyQMOZBCQSKGXIJE-UHFFFAOYSA-N
MW465.58 g/mol
LogP3.49
Rot. Bonds7

About 3-[3-[4-(methylaminomethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine

3-[3-[4-(methylaminomethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine (PubChem CID 71557894) has the molecular formula C24H27N5O3S and a molecular weight of 465.58 g/mol. Its IUPAC name is 3-[3-[4-(methylaminomethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine.

Molecular Properties

Compound Name3-[3-[4-(methylaminomethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine
PubChem CID71557894
Molecular FormulaC24H27N5O3S
Molecular Weight465.58 g/mol
Exact Mass465.18
IUPAC Name3-[3-[4-(methylaminomethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine
SMILESCNCc1ccc(C2=NOC(c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3N)C2)cc1
InChIInChI=1S/C24H27N5O3S/c1-15(2)33(30,31)19-10-8-18(9-11-19)21-14-27-24(25)23(28-21)22-12-20(29-32-22)17-6-4-16(5-7-17)13-26-3/h4-11,14-15,22,26H,12-13H2,1-3H3,(H2,25,27)
InChIKeyQMOZBCQSKGXIJE-UHFFFAOYSA-N
XLogP3.49
TPSA119.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(methylaminomethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine?
The IUPAC name of 3-[3-[4-(methylaminomethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine (CID 71557894) is 3-[3-[4-(methylaminomethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine.
What is the SMILES notation for 3-[3-[4-(methylaminomethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine?
The canonical SMILES for 3-[3-[4-(methylaminomethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine is CNCc1ccc(C2=NOC(c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3N)C2)cc1.
What is the InChIKey of 3-[3-[4-(methylaminomethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine?
The InChIKey is QMOZBCQSKGXIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3S/c1-15(2)33(30,31)19-10-8-18(9-11-19)21-14-27-24(25)23(28-21)22-12-20(29-32-22)17-6-4-16(5-7-17)13-26-3/h4-11,14-15,22,26H,12-13H2,1-3H3,(H2,25,27).
What are the key properties of 3-[3-[4-(methylaminomethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine?
3-[3-[4-(methylaminomethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine has a molecular weight of 465.58 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(methylaminomethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine is sourced from PubChem (CID 71557894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).