N-methyl-1-[3-methyl-4-[5-[3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methanamine

C26H28N4O2S — CID 70883056

IUPACN-methyl-1-[3-methyl-4-[5-[3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methanamine
SMILESCNCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)C(C)C)cc4)cnc3C)on2)c(C)c1
InChIInChI=1S/C26H28N4O2S/c1-16(2)33(31)21-9-7-20(8-10-21)24-15-28-18(4)26(29-24)25-13-23(30-32-25)22-11-6-19(14-27-5)12-17(22)3/h6-13,15-16,27H,14H2,1-5H3
InChIKeyDVYXAVHPSXFLFO-UHFFFAOYSA-N
MW460.60 g/mol
LogP5.32
Rot. Bonds7

About N-methyl-1-[3-methyl-4-[5-[3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methanamine

N-methyl-1-[3-methyl-4-[5-[3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methanamine (PubChem CID 70883056) has the molecular formula C26H28N4O2S and a molecular weight of 460.60 g/mol. Its IUPAC name is N-methyl-1-[3-methyl-4-[5-[3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[3-methyl-4-[5-[3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methanamine
PubChem CID70883056
Molecular FormulaC26H28N4O2S
Molecular Weight460.60 g/mol
Exact Mass460.19
IUPAC NameN-methyl-1-[3-methyl-4-[5-[3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methanamine
SMILESCNCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)C(C)C)cc4)cnc3C)on2)c(C)c1
InChIInChI=1S/C26H28N4O2S/c1-16(2)33(31)21-9-7-20(8-10-21)24-15-28-18(4)26(29-24)25-13-23(30-32-25)22-11-6-19(14-27-5)12-17(22)3/h6-13,15-16,27H,14H2,1-5H3
InChIKeyDVYXAVHPSXFLFO-UHFFFAOYSA-N
XLogP5.32
TPSA80.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.60
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[3-methyl-4-[5-[3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methanamine?
The IUPAC name of N-methyl-1-[3-methyl-4-[5-[3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methanamine (CID 70883056) is N-methyl-1-[3-methyl-4-[5-[3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methanamine.
What is the SMILES notation for N-methyl-1-[3-methyl-4-[5-[3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methanamine?
The canonical SMILES for N-methyl-1-[3-methyl-4-[5-[3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methanamine is CNCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)C(C)C)cc4)cnc3C)on2)c(C)c1.
What is the InChIKey of N-methyl-1-[3-methyl-4-[5-[3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methanamine?
The InChIKey is DVYXAVHPSXFLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2S/c1-16(2)33(31)21-9-7-20(8-10-21)24-15-28-18(4)26(29-24)25-13-23(30-32-25)22-11-6-19(14-27-5)12-17(22)3/h6-13,15-16,27H,14H2,1-5H3.
What are the key properties of N-methyl-1-[3-methyl-4-[5-[3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methanamine?
N-methyl-1-[3-methyl-4-[5-[3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methanamine has a molecular weight of 460.60 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[3-methyl-4-[5-[3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methanamine is sourced from PubChem (CID 70883056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).