N-(5-ethylsulfonyl-2-methoxyphenyl)-5-[3-(2-phenylpyrimidin-4-yl)phenyl]-1,3-oxazol-2-amine

C28H24N4O4S — CID 18439730

IUPACN-(5-ethylsulfonyl-2-methoxyphenyl)-5-[3-(2-phenylpyrimidin-4-yl)phenyl]-1,3-oxazol-2-amine
SMILESCCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3cccc(-c4ccnc(-c5ccccc5)n4)c3)o2)c1
InChIInChI=1S/C28H24N4O4S/c1-3-37(33,34)22-12-13-25(35-2)24(17-22)32-28-30-18-26(36-28)21-11-7-10-20(16-21)23-14-15-29-27(31-23)19-8-5-4-6-9-19/h4-18H,3H2,1-2H3,(H,30,32)
InChIKeyCBTKMRAJHDYYKF-UHFFFAOYSA-N
MW512.59 g/mol
LogP6.01
Rot. Bonds8

About N-(5-ethylsulfonyl-2-methoxyphenyl)-5-[3-(2-phenylpyrimidin-4-yl)phenyl]-1,3-oxazol-2-amine

N-(5-ethylsulfonyl-2-methoxyphenyl)-5-[3-(2-phenylpyrimidin-4-yl)phenyl]-1,3-oxazol-2-amine (PubChem CID 18439730) has the molecular formula C28H24N4O4S and a molecular weight of 512.59 g/mol. Its IUPAC name is N-(5-ethylsulfonyl-2-methoxyphenyl)-5-[3-(2-phenylpyrimidin-4-yl)phenyl]-1,3-oxazol-2-amine.

Molecular Properties

Compound NameN-(5-ethylsulfonyl-2-methoxyphenyl)-5-[3-(2-phenylpyrimidin-4-yl)phenyl]-1,3-oxazol-2-amine
PubChem CID18439730
Molecular FormulaC28H24N4O4S
Molecular Weight512.59 g/mol
Exact Mass512.15
IUPAC NameN-(5-ethylsulfonyl-2-methoxyphenyl)-5-[3-(2-phenylpyrimidin-4-yl)phenyl]-1,3-oxazol-2-amine
SMILESCCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3cccc(-c4ccnc(-c5ccccc5)n4)c3)o2)c1
InChIInChI=1S/C28H24N4O4S/c1-3-37(33,34)22-12-13-25(35-2)24(17-22)32-28-30-18-26(36-28)21-11-7-10-20(16-21)23-14-15-29-27(31-23)19-8-5-4-6-9-19/h4-18H,3H2,1-2H3,(H,30,32)
InChIKeyCBTKMRAJHDYYKF-UHFFFAOYSA-N
XLogP6.01
TPSA107.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.59
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(5-ethylsulfonyl-2-methoxyphenyl)-5-[3-(2-phenylpyrimidin-4-yl)phenyl]-1,3-oxazol-2-amine?
The IUPAC name of N-(5-ethylsulfonyl-2-methoxyphenyl)-5-[3-(2-phenylpyrimidin-4-yl)phenyl]-1,3-oxazol-2-amine (CID 18439730) is N-(5-ethylsulfonyl-2-methoxyphenyl)-5-[3-(2-phenylpyrimidin-4-yl)phenyl]-1,3-oxazol-2-amine.
What is the SMILES notation for N-(5-ethylsulfonyl-2-methoxyphenyl)-5-[3-(2-phenylpyrimidin-4-yl)phenyl]-1,3-oxazol-2-amine?
The canonical SMILES for N-(5-ethylsulfonyl-2-methoxyphenyl)-5-[3-(2-phenylpyrimidin-4-yl)phenyl]-1,3-oxazol-2-amine is CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3cccc(-c4ccnc(-c5ccccc5)n4)c3)o2)c1.
What is the InChIKey of N-(5-ethylsulfonyl-2-methoxyphenyl)-5-[3-(2-phenylpyrimidin-4-yl)phenyl]-1,3-oxazol-2-amine?
The InChIKey is CBTKMRAJHDYYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O4S/c1-3-37(33,34)22-12-13-25(35-2)24(17-22)32-28-30-18-26(36-28)21-11-7-10-20(16-21)23-14-15-29-27(31-23)19-8-5-4-6-9-19/h4-18H,3H2,1-2H3,(H,30,32).
What are the key properties of N-(5-ethylsulfonyl-2-methoxyphenyl)-5-[3-(2-phenylpyrimidin-4-yl)phenyl]-1,3-oxazol-2-amine?
N-(5-ethylsulfonyl-2-methoxyphenyl)-5-[3-(2-phenylpyrimidin-4-yl)phenyl]-1,3-oxazol-2-amine has a molecular weight of 512.59 g/mol, XLogP of 6.01, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethylsulfonyl-2-methoxyphenyl)-5-[3-(2-phenylpyrimidin-4-yl)phenyl]-1,3-oxazol-2-amine is sourced from PubChem (CID 18439730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).