3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxolan-3-ylsulfinyl)phenyl]pyrazin-2-amine

C24H23FN6O3S — CID 59472290

IUPAC3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxolan-3-ylsulfinyl)phenyl]pyrazin-2-amine
SMILESCNCc1ccc(-c2nnc(-c3nc(-c4ccc(S(=O)C5CCOC5)cc4)cnc3N)o2)c(F)c1
InChIInChI=1S/C24H23FN6O3S/c1-27-11-14-2-7-18(19(25)10-14)23-30-31-24(34-23)21-22(26)28-12-20(29-21)15-3-5-16(6-4-15)35(32)17-8-9-33-13-17/h2-7,10,12,17,27H,8-9,11,13H2,1H3,(H2,26,28)
InChIKeyLOJCNIILUGQNOZ-UHFFFAOYSA-N
MW494.55 g/mol
LogP3.20
Rot. Bonds7

About 3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxolan-3-ylsulfinyl)phenyl]pyrazin-2-amine

3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxolan-3-ylsulfinyl)phenyl]pyrazin-2-amine (PubChem CID 59472290) has the molecular formula C24H23FN6O3S and a molecular weight of 494.55 g/mol. Its IUPAC name is 3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxolan-3-ylsulfinyl)phenyl]pyrazin-2-amine.

Molecular Properties

Compound Name3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxolan-3-ylsulfinyl)phenyl]pyrazin-2-amine
PubChem CID59472290
Molecular FormulaC24H23FN6O3S
Molecular Weight494.55 g/mol
Exact Mass494.15
IUPAC Name3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxolan-3-ylsulfinyl)phenyl]pyrazin-2-amine
SMILESCNCc1ccc(-c2nnc(-c3nc(-c4ccc(S(=O)C5CCOC5)cc4)cnc3N)o2)c(F)c1
InChIInChI=1S/C24H23FN6O3S/c1-27-11-14-2-7-18(19(25)10-14)23-30-31-24(34-23)21-22(26)28-12-20(29-21)15-3-5-16(6-4-15)35(32)17-8-9-33-13-17/h2-7,10,12,17,27H,8-9,11,13H2,1H3,(H2,26,28)
InChIKeyLOJCNIILUGQNOZ-UHFFFAOYSA-N
XLogP3.20
TPSA129.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

CID 59472018
CID 59472018
CID 71554734
CID 71554734
CID 155536557
CID 155536557
CID 54674977
CID 54674977
CID 59471680
CID 59471680
CID 59471699
CID 59471699
CID 59471725
CID 59471725
CID 59471773
CID 59471773
CID 59471789
CID 59471789
CID 59471799
CID 59471799
CID 59471830
CID 59471830
CID 59471836
CID 59471836

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxolan-3-ylsulfinyl)phenyl]pyrazin-2-amine?
The IUPAC name of 3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxolan-3-ylsulfinyl)phenyl]pyrazin-2-amine (CID 59472290) is 3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxolan-3-ylsulfinyl)phenyl]pyrazin-2-amine.
What is the SMILES notation for 3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxolan-3-ylsulfinyl)phenyl]pyrazin-2-amine?
The canonical SMILES for 3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxolan-3-ylsulfinyl)phenyl]pyrazin-2-amine is CNCc1ccc(-c2nnc(-c3nc(-c4ccc(S(=O)C5CCOC5)cc4)cnc3N)o2)c(F)c1.
What is the InChIKey of 3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxolan-3-ylsulfinyl)phenyl]pyrazin-2-amine?
The InChIKey is LOJCNIILUGQNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O3S/c1-27-11-14-2-7-18(19(25)10-14)23-30-31-24(34-23)21-22(26)28-12-20(29-21)15-3-5-16(6-4-15)35(32)17-8-9-33-13-17/h2-7,10,12,17,27H,8-9,11,13H2,1H3,(H2,26,28).
What are the key properties of 3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxolan-3-ylsulfinyl)phenyl]pyrazin-2-amine?
3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxolan-3-ylsulfinyl)phenyl]pyrazin-2-amine has a molecular weight of 494.55 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxolan-3-ylsulfinyl)phenyl]pyrazin-2-amine is sourced from PubChem (CID 59472290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).