(1S)-1-[4-[5-[6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]ethanamine

C23H23N5O3S — CID 135132460

IUPAC(1S)-1-[4-[5-[6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]ethanamine
SMILESCC(C)S(=O)(=O)c1ccc(-c2cncc(-c3nnc(-c4ccc([C@H](C)N)cc4)o3)n2)cc1
InChIInChI=1S/C23H23N5O3S/c1-14(2)32(29,30)19-10-8-17(9-11-19)20-12-25-13-21(26-20)23-28-27-22(31-23)18-6-4-16(5-7-18)15(3)24/h4-15H,24H2,1-3H3/t15-/m0/s1
InChIKeyJRVAHYNWDGBVKN-HNNXBMFYSA-N
MW449.54 g/mol
LogP4.06
Rot. Bonds6

About (1S)-1-[4-[5-[6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]ethanamine

(1S)-1-[4-[5-[6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]ethanamine (PubChem CID 135132460) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is (1S)-1-[4-[5-[6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[4-[5-[6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]ethanamine
PubChem CID135132460
Molecular FormulaC23H23N5O3S
Molecular Weight449.54 g/mol
Exact Mass449.15
IUPAC Name(1S)-1-[4-[5-[6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]ethanamine
SMILESCC(C)S(=O)(=O)c1ccc(-c2cncc(-c3nnc(-c4ccc([C@H](C)N)cc4)o3)n2)cc1
InChIInChI=1S/C23H23N5O3S/c1-14(2)32(29,30)19-10-8-17(9-11-19)20-12-25-13-21(26-20)23-28-27-22(31-23)18-6-4-16(5-7-18)15(3)24/h4-15H,24H2,1-3H3/t15-/m0/s1
InChIKeyJRVAHYNWDGBVKN-HNNXBMFYSA-N
XLogP4.06
TPSA124.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-[5-[6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]ethanamine?
The IUPAC name of (1S)-1-[4-[5-[6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]ethanamine (CID 135132460) is (1S)-1-[4-[5-[6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]ethanamine.
What is the SMILES notation for (1S)-1-[4-[5-[6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]ethanamine?
The canonical SMILES for (1S)-1-[4-[5-[6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]ethanamine is CC(C)S(=O)(=O)c1ccc(-c2cncc(-c3nnc(-c4ccc([C@H](C)N)cc4)o3)n2)cc1.
What is the InChIKey of (1S)-1-[4-[5-[6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]ethanamine?
The InChIKey is JRVAHYNWDGBVKN-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H23N5O3S/c1-14(2)32(29,30)19-10-8-17(9-11-19)20-12-25-13-21(26-20)23-28-27-22(31-23)18-6-4-16(5-7-18)15(3)24/h4-15H,24H2,1-3H3/t15-/m0/s1.
What are the key properties of (1S)-1-[4-[5-[6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]ethanamine?
(1S)-1-[4-[5-[6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]ethanamine has a molecular weight of 449.54 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-[5-[6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]ethanamine is sourced from PubChem (CID 135132460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).