1-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]piperidin-4-amine;molecular hydrogen

C21H30N6O3S — CID 158696661

IUPAC1-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]piperidin-4-amine;molecular hydrogen
SMILESCc1ncc(-c2ccc(S(=O)(=O)C(C)C)cc2)nc1-c1nnc(N2CCC(N)CC2)o1.[H][H].[H][H]
InChIInChI=1S/C21H26N6O3S.2H2/c1-13(2)31(28,29)17-6-4-15(5-7-17)18-12-23-14(3)19(24-18)20-25-26-21(30-20)27-10-8-16(22)9-11-27;;/h4-7,12-13,16H,8-11,22H2,1-3H3;2*1H
InChIKeyIHAKUWQLUPMYIX-UHFFFAOYSA-N
MW446.58 g/mol
LogP3.10
Rot. Bonds5

About 1-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]piperidin-4-amine;molecular hydrogen

1-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]piperidin-4-amine;molecular hydrogen (PubChem CID 158696661) has the molecular formula C21H30N6O3S and a molecular weight of 446.58 g/mol. Its IUPAC name is 1-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]piperidin-4-amine;molecular hydrogen.

Molecular Properties

Compound Name1-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]piperidin-4-amine;molecular hydrogen
PubChem CID158696661
Molecular FormulaC21H30N6O3S
Molecular Weight446.58 g/mol
Exact Mass446.21
IUPAC Name1-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]piperidin-4-amine;molecular hydrogen
SMILESCc1ncc(-c2ccc(S(=O)(=O)C(C)C)cc2)nc1-c1nnc(N2CCC(N)CC2)o1.[H][H].[H][H]
InChIInChI=1S/C21H26N6O3S.2H2/c1-13(2)31(28,29)17-6-4-15(5-7-17)18-12-23-14(3)19(24-18)20-25-26-21(30-20)27-10-8-16(22)9-11-27;;/h4-7,12-13,16H,8-11,22H2,1-3H3;2*1H
InChIKeyIHAKUWQLUPMYIX-UHFFFAOYSA-N
XLogP3.10
TPSA128.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]piperidin-4-amine;molecular hydrogen?
The IUPAC name of 1-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]piperidin-4-amine;molecular hydrogen (CID 158696661) is 1-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]piperidin-4-amine;molecular hydrogen.
What is the SMILES notation for 1-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]piperidin-4-amine;molecular hydrogen?
The canonical SMILES for 1-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]piperidin-4-amine;molecular hydrogen is Cc1ncc(-c2ccc(S(=O)(=O)C(C)C)cc2)nc1-c1nnc(N2CCC(N)CC2)o1.[H][H].[H][H].
What is the InChIKey of 1-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]piperidin-4-amine;molecular hydrogen?
The InChIKey is IHAKUWQLUPMYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3S.2H2/c1-13(2)31(28,29)17-6-4-15(5-7-17)18-12-23-14(3)19(24-18)20-25-26-21(30-20)27-10-8-16(22)9-11-27;;/h4-7,12-13,16H,8-11,22H2,1-3H3;2*1H.
What are the key properties of 1-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]piperidin-4-amine;molecular hydrogen?
1-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]piperidin-4-amine;molecular hydrogen has a molecular weight of 446.58 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]piperidin-4-amine;molecular hydrogen is sourced from PubChem (CID 158696661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).