1-[3-fluoro-4-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]-N-methylmethanamine;molecular hydrogen

C25H29FN4O3S — CID 160515313

IUPAC1-[3-fluoro-4-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]-N-methylmethanamine;molecular hydrogen
SMILESCNCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3C)on2)c(F)c1.[H][H].[H][H]
InChIInChI=1S/C25H25FN4O3S.2H2/c1-15(2)34(31,32)19-8-6-18(7-9-19)23-14-28-16(3)25(29-23)24-12-22(30-33-24)20-10-5-17(13-27-4)11-21(20)26;;/h5-12,14-15,27H,13H2,1-4H3;2*1H
InChIKeyQTONTOSRWMZRGA-UHFFFAOYSA-N
MW484.60 g/mol
LogP5.31
Rot. Bonds7

About 1-[3-fluoro-4-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]-N-methylmethanamine;molecular hydrogen

1-[3-fluoro-4-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]-N-methylmethanamine;molecular hydrogen (PubChem CID 160515313) has the molecular formula C25H29FN4O3S and a molecular weight of 484.60 g/mol. Its IUPAC name is 1-[3-fluoro-4-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]-N-methylmethanamine;molecular hydrogen.

Molecular Properties

Compound Name1-[3-fluoro-4-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]-N-methylmethanamine;molecular hydrogen
PubChem CID160515313
Molecular FormulaC25H29FN4O3S
Molecular Weight484.60 g/mol
Exact Mass484.19
IUPAC Name1-[3-fluoro-4-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]-N-methylmethanamine;molecular hydrogen
SMILESCNCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3C)on2)c(F)c1.[H][H].[H][H]
InChIInChI=1S/C25H25FN4O3S.2H2/c1-15(2)34(31,32)19-8-6-18(7-9-19)23-14-28-16(3)25(29-23)24-12-22(30-33-24)20-10-5-17(13-27-4)11-21(20)26;;/h5-12,14-15,27H,13H2,1-4H3;2*1H
InChIKeyQTONTOSRWMZRGA-UHFFFAOYSA-N
XLogP5.31
TPSA97.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-methyl-1-[4-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methanamine
CID 149229540
5-[4-[dihydroxy(propan-2-yl)-λ4-sulfanyl]phenyl]-3-[3-[2-fluoro-4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]pyrazin-2-amine
CID 59471613
3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;hydrate;hydrochloride
CID 71548356
3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;dihydrochloride
CID 71547631
5-[6-[3-[2-fluoro-4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-methylpyrazin-2-yl]-3-pentan-3-yl-1H-pyridin-2-one
CID 58070289
1-[3-fluoro-4-[5-[6-(3-fluoro-4-propan-2-ylsulfonylphenyl)-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine;molecular hydrogen
CID 158106761
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
1-[3-chloro-4-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine
CID 157382119
N-methyl-1-[5-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]thiophen-3-yl]methanamine;molecular hydrogen
CID 162140189
N-methyl-1-[4-[5-[6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methanamine
CID 53495170
3-[3-[3-chloro-4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine;molecular hydrogen
CID 159438784
3-fluoro-5-[5-methyl-6-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]pyrazin-2-yl]-1-propan-2-ylpyridin-2-one
CID 58070270

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]-N-methylmethanamine;molecular hydrogen?
The IUPAC name of 1-[3-fluoro-4-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]-N-methylmethanamine;molecular hydrogen (CID 160515313) is 1-[3-fluoro-4-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]-N-methylmethanamine;molecular hydrogen.
What is the SMILES notation for 1-[3-fluoro-4-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]-N-methylmethanamine;molecular hydrogen?
The canonical SMILES for 1-[3-fluoro-4-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]-N-methylmethanamine;molecular hydrogen is CNCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3C)on2)c(F)c1.[H][H].[H][H].
What is the InChIKey of 1-[3-fluoro-4-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]-N-methylmethanamine;molecular hydrogen?
The InChIKey is QTONTOSRWMZRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O3S.2H2/c1-15(2)34(31,32)19-8-6-18(7-9-19)23-14-28-16(3)25(29-23)24-12-22(30-33-24)20-10-5-17(13-27-4)11-21(20)26;;/h5-12,14-15,27H,13H2,1-4H3;2*1H.
What are the key properties of 1-[3-fluoro-4-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]-N-methylmethanamine;molecular hydrogen?
1-[3-fluoro-4-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]-N-methylmethanamine;molecular hydrogen has a molecular weight of 484.60 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]-N-methylmethanamine;molecular hydrogen is sourced from PubChem (CID 160515313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).