3-[4-(methylaminomethyl)phenyl]-5-[6-(4-propan-2-ylsulfonylphenyl)-3-(sulfamoylamino)pyrazin-2-yl]-1,2-oxazole

C24H26N6O5S2 — CID 121382897

IUPAC3-[4-(methylaminomethyl)phenyl]-5-[6-(4-propan-2-ylsulfonylphenyl)-3-(sulfamoylamino)pyrazin-2-yl]-1,2-oxazole
SMILESCNCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3NS(N)(=O)=O)on2)cc1
InChIInChI=1S/C24H26N6O5S2/c1-15(2)36(31,32)19-10-8-18(9-11-19)21-14-27-24(30-37(25,33)34)23(28-21)22-12-20(29-35-22)17-6-4-16(5-7-17)13-26-3/h4-12,14-15,26H,13H2,1-3H3,(H,27,30)(H2,25,33,34)
InChIKeyPDMDSDGFJTZNGJ-UHFFFAOYSA-N
MW542.64 g/mol
LogP2.98
Rot. Bonds9

About 3-[4-(methylaminomethyl)phenyl]-5-[6-(4-propan-2-ylsulfonylphenyl)-3-(sulfamoylamino)pyrazin-2-yl]-1,2-oxazole

3-[4-(methylaminomethyl)phenyl]-5-[6-(4-propan-2-ylsulfonylphenyl)-3-(sulfamoylamino)pyrazin-2-yl]-1,2-oxazole (PubChem CID 121382897) has the molecular formula C24H26N6O5S2 and a molecular weight of 542.64 g/mol. Its IUPAC name is 3-[4-(methylaminomethyl)phenyl]-5-[6-(4-propan-2-ylsulfonylphenyl)-3-(sulfamoylamino)pyrazin-2-yl]-1,2-oxazole.

Molecular Properties

Compound Name3-[4-(methylaminomethyl)phenyl]-5-[6-(4-propan-2-ylsulfonylphenyl)-3-(sulfamoylamino)pyrazin-2-yl]-1,2-oxazole
PubChem CID121382897
Molecular FormulaC24H26N6O5S2
Molecular Weight542.64 g/mol
Exact Mass542.14
IUPAC Name3-[4-(methylaminomethyl)phenyl]-5-[6-(4-propan-2-ylsulfonylphenyl)-3-(sulfamoylamino)pyrazin-2-yl]-1,2-oxazole
SMILESCNCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3NS(N)(=O)=O)on2)cc1
InChIInChI=1S/C24H26N6O5S2/c1-15(2)36(31,32)19-10-8-18(9-11-19)21-14-27-24(30-37(25,33)34)23(28-21)22-12-20(29-35-22)17-6-4-16(5-7-17)13-26-3/h4-12,14-15,26H,13H2,1-3H3,(H,27,30)(H2,25,33,34)
InChIKeyPDMDSDGFJTZNGJ-UHFFFAOYSA-N
XLogP2.98
TPSA170.17 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.64
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(methylaminomethyl)phenyl]-5-[6-(4-propan-2-ylsulfonylphenyl)-3-(sulfamoylamino)pyrazin-2-yl]-1,2-oxazole?
The IUPAC name of 3-[4-(methylaminomethyl)phenyl]-5-[6-(4-propan-2-ylsulfonylphenyl)-3-(sulfamoylamino)pyrazin-2-yl]-1,2-oxazole (CID 121382897) is 3-[4-(methylaminomethyl)phenyl]-5-[6-(4-propan-2-ylsulfonylphenyl)-3-(sulfamoylamino)pyrazin-2-yl]-1,2-oxazole.
What is the SMILES notation for 3-[4-(methylaminomethyl)phenyl]-5-[6-(4-propan-2-ylsulfonylphenyl)-3-(sulfamoylamino)pyrazin-2-yl]-1,2-oxazole?
The canonical SMILES for 3-[4-(methylaminomethyl)phenyl]-5-[6-(4-propan-2-ylsulfonylphenyl)-3-(sulfamoylamino)pyrazin-2-yl]-1,2-oxazole is CNCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3NS(N)(=O)=O)on2)cc1.
What is the InChIKey of 3-[4-(methylaminomethyl)phenyl]-5-[6-(4-propan-2-ylsulfonylphenyl)-3-(sulfamoylamino)pyrazin-2-yl]-1,2-oxazole?
The InChIKey is PDMDSDGFJTZNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O5S2/c1-15(2)36(31,32)19-10-8-18(9-11-19)21-14-27-24(30-37(25,33)34)23(28-21)22-12-20(29-35-22)17-6-4-16(5-7-17)13-26-3/h4-12,14-15,26H,13H2,1-3H3,(H,27,30)(H2,25,33,34).
What are the key properties of 3-[4-(methylaminomethyl)phenyl]-5-[6-(4-propan-2-ylsulfonylphenyl)-3-(sulfamoylamino)pyrazin-2-yl]-1,2-oxazole?
3-[4-(methylaminomethyl)phenyl]-5-[6-(4-propan-2-ylsulfonylphenyl)-3-(sulfamoylamino)pyrazin-2-yl]-1,2-oxazole has a molecular weight of 542.64 g/mol, XLogP of 2.98, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(methylaminomethyl)phenyl]-5-[6-(4-propan-2-ylsulfonylphenyl)-3-(sulfamoylamino)pyrazin-2-yl]-1,2-oxazole is sourced from PubChem (CID 121382897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).