2-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl]guanidine;dihydrochloride

C24H27Cl2N7O3S — CID 167438357

IUPAC2-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl]guanidine;dihydrochloride
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3cc(-c4ccc(CN=C(N)N)cc4)no3)n2)cc1.Cl.Cl
InChIInChI=1S/C24H25N7O3S.2ClH/c1-14(2)35(32,33)18-9-7-17(8-10-18)20-13-28-23(25)22(30-20)21-11-19(31-34-21)16-5-3-15(4-6-16)12-29-24(26)27;;/h3-11,13-14H,12H2,1-2H3,(H2,25,28)(H4,26,27,29);2*1H
InChIKeySRTAFADHORAZPM-UHFFFAOYSA-N
MW564.50 g/mol
LogP3.85
Rot. Bonds7

About 2-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl]guanidine;dihydrochloride

2-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl]guanidine;dihydrochloride (PubChem CID 167438357) has the molecular formula C24H27Cl2N7O3S and a molecular weight of 564.50 g/mol. Its IUPAC name is 2-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl]guanidine;dihydrochloride.

Molecular Properties

Compound Name2-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl]guanidine;dihydrochloride
PubChem CID167438357
Molecular FormulaC24H27Cl2N7O3S
Molecular Weight564.50 g/mol
Exact Mass563.13
IUPAC Name2-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl]guanidine;dihydrochloride
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3cc(-c4ccc(CN=C(N)N)cc4)no3)n2)cc1.Cl.Cl
InChIInChI=1S/C24H25N7O3S.2ClH/c1-14(2)35(32,33)18-9-7-17(8-10-18)20-13-28-23(25)22(30-20)21-11-19(31-34-21)16-5-3-15(4-6-16)12-29-24(26)27;;/h3-11,13-14H,12H2,1-2H3,(H2,25,28)(H4,26,27,29);2*1H
InChIKeySRTAFADHORAZPM-UHFFFAOYSA-N
XLogP3.85
TPSA176.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.50
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl]guanidine;dihydrochloride?
The IUPAC name of 2-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl]guanidine;dihydrochloride (CID 167438357) is 2-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl]guanidine;dihydrochloride.
What is the SMILES notation for 2-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl]guanidine;dihydrochloride?
The canonical SMILES for 2-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl]guanidine;dihydrochloride is CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3cc(-c4ccc(CN=C(N)N)cc4)no3)n2)cc1.Cl.Cl.
What is the InChIKey of 2-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl]guanidine;dihydrochloride?
The InChIKey is SRTAFADHORAZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O3S.2ClH/c1-14(2)35(32,33)18-9-7-17(8-10-18)20-13-28-23(25)22(30-20)21-11-19(31-34-21)16-5-3-15(4-6-16)12-29-24(26)27;;/h3-11,13-14H,12H2,1-2H3,(H2,25,28)(H4,26,27,29);2*1H.
What are the key properties of 2-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl]guanidine;dihydrochloride?
2-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl]guanidine;dihydrochloride has a molecular weight of 564.50 g/mol, XLogP of 3.85, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl]guanidine;dihydrochloride is sourced from PubChem (CID 167438357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).