N'-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]propane-1,3-diamine

C18H23N7O3S — CID 59472267

IUPACN'-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]propane-1,3-diamine
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3nnc(NCCCN)o3)n2)cc1
InChIInChI=1S/C18H23N7O3S/c1-11(2)29(26,27)13-6-4-12(5-7-13)14-10-22-16(20)15(23-14)17-24-25-18(28-17)21-9-3-8-19/h4-7,10-11H,3,8-9,19H2,1-2H3,(H2,20,22)(H,21,25)
InChIKeyLMACJBCQCHZMBI-UHFFFAOYSA-N
MW417.50 g/mol
LogP1.72
Rot. Bonds8

About N'-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]propane-1,3-diamine

N'-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]propane-1,3-diamine (PubChem CID 59472267) has the molecular formula C18H23N7O3S and a molecular weight of 417.50 g/mol. Its IUPAC name is N'-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]propane-1,3-diamine
PubChem CID59472267
Molecular FormulaC18H23N7O3S
Molecular Weight417.50 g/mol
Exact Mass417.16
IUPAC NameN'-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]propane-1,3-diamine
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3nnc(NCCCN)o3)n2)cc1
InChIInChI=1S/C18H23N7O3S/c1-11(2)29(26,27)13-6-4-12(5-7-13)14-10-22-16(20)15(23-14)17-24-25-18(28-17)21-9-3-8-19/h4-7,10-11H,3,8-9,19H2,1-2H3,(H2,20,22)(H,21,25)
InChIKeyLMACJBCQCHZMBI-UHFFFAOYSA-N
XLogP1.72
TPSA162.91 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]propane-1,3-diamine?
The IUPAC name of N'-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]propane-1,3-diamine (CID 59472267) is N'-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]propane-1,3-diamine.
What is the SMILES notation for N'-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]propane-1,3-diamine?
The canonical SMILES for N'-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]propane-1,3-diamine is CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3nnc(NCCCN)o3)n2)cc1.
What is the InChIKey of N'-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]propane-1,3-diamine?
The InChIKey is LMACJBCQCHZMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O3S/c1-11(2)29(26,27)13-6-4-12(5-7-13)14-10-22-16(20)15(23-14)17-24-25-18(28-17)21-9-3-8-19/h4-7,10-11H,3,8-9,19H2,1-2H3,(H2,20,22)(H,21,25).
What are the key properties of N'-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]propane-1,3-diamine?
N'-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]propane-1,3-diamine has a molecular weight of 417.50 g/mol, XLogP of 1.72, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]propane-1,3-diamine is sourced from PubChem (CID 59472267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).