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

C24H24N4O3S — CID 53495170

IUPACN-methyl-1-[4-[5-[6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methanamine
SMILESCNCc1ccc(-c2cc(-c3cncc(-c4ccc(S(=O)(=O)C(C)C)cc4)n3)on2)cc1
InChIInChI=1S/C24H24N4O3S/c1-16(2)32(29,30)20-10-8-19(9-11-20)22-14-26-15-23(27-22)24-12-21(28-31-24)18-6-4-17(5-7-18)13-25-3/h4-12,14-16,25H,13H2,1-3H3
InChIKeyAAQHPEBVBYWPGP-UHFFFAOYSA-N
MW448.55 g/mol
LogP4.37
Rot. Bonds7

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

N-methyl-1-[4-[5-[6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methanamine (PubChem CID 53495170) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is N-methyl-1-[4-[5-[6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[4-[5-[6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methanamine
PubChem CID53495170
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC NameN-methyl-1-[4-[5-[6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methanamine
SMILESCNCc1ccc(-c2cc(-c3cncc(-c4ccc(S(=O)(=O)C(C)C)cc4)n3)on2)cc1
InChIInChI=1S/C24H24N4O3S/c1-16(2)32(29,30)20-10-8-19(9-11-20)22-14-26-15-23(27-22)24-12-21(28-31-24)18-6-4-17(5-7-18)13-25-3/h4-12,14-16,25H,13H2,1-3H3
InChIKeyAAQHPEBVBYWPGP-UHFFFAOYSA-N
XLogP4.37
TPSA97.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[4-[5-[6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methanamine?
The IUPAC name of N-methyl-1-[4-[5-[6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methanamine (CID 53495170) is N-methyl-1-[4-[5-[6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methanamine.
What is the SMILES notation for N-methyl-1-[4-[5-[6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methanamine?
The canonical SMILES for N-methyl-1-[4-[5-[6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methanamine is CNCc1ccc(-c2cc(-c3cncc(-c4ccc(S(=O)(=O)C(C)C)cc4)n3)on2)cc1.
What is the InChIKey of N-methyl-1-[4-[5-[6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methanamine?
The InChIKey is AAQHPEBVBYWPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-16(2)32(29,30)20-10-8-19(9-11-20)22-14-26-15-23(27-22)24-12-21(28-31-24)18-6-4-17(5-7-18)13-25-3/h4-12,14-16,25H,13H2,1-3H3.
What are the key properties of N-methyl-1-[4-[5-[6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methanamine?
N-methyl-1-[4-[5-[6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methanamine has a molecular weight of 448.55 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[4-[5-[6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methanamine is sourced from PubChem (CID 53495170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).