[4-[2-amino-4-[3-(5-methoxy-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate;hydrochloride

C25H27ClN4O5S — CID 87682247

IUPAC[4-[2-amino-4-[3-(5-methoxy-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate;hydrochloride
SMILESCCCS(=O)(=O)Oc1ccc(C2(c3cccc(-c4cncc(OC)c4)c3)N=C(N)N(C)C2=O)cc1.Cl
InChIInChI=1S/C25H26N4O5S.ClH/c1-4-12-35(31,32)34-21-10-8-19(9-11-21)25(23(30)29(2)24(26)28-25)20-7-5-6-17(13-20)18-14-22(33-3)16-27-15-18;/h5-11,13-16H,4,12H2,1-3H3,(H2,26,28);1H
InChIKeyMTSCIQGAPNPCEM-UHFFFAOYSA-N
MW531.03 g/mol
LogP3.33
Rot. Bonds8

About [4-[2-amino-4-[3-(5-methoxy-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate;hydrochloride

[4-[2-amino-4-[3-(5-methoxy-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate;hydrochloride (PubChem CID 87682247) has the molecular formula C25H27ClN4O5S and a molecular weight of 531.03 g/mol. Its IUPAC name is [4-[2-amino-4-[3-(5-methoxy-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate;hydrochloride.

Molecular Properties

Compound Name[4-[2-amino-4-[3-(5-methoxy-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate;hydrochloride
PubChem CID87682247
Molecular FormulaC25H27ClN4O5S
Molecular Weight531.03 g/mol
Exact Mass530.14
IUPAC Name[4-[2-amino-4-[3-(5-methoxy-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate;hydrochloride
SMILESCCCS(=O)(=O)Oc1ccc(C2(c3cccc(-c4cncc(OC)c4)c3)N=C(N)N(C)C2=O)cc1.Cl
InChIInChI=1S/C25H26N4O5S.ClH/c1-4-12-35(31,32)34-21-10-8-19(9-11-21)25(23(30)29(2)24(26)28-25)20-7-5-6-17(13-20)18-14-22(33-3)16-27-15-18;/h5-11,13-16H,4,12H2,1-3H3,(H2,26,28);1H
InChIKeyMTSCIQGAPNPCEM-UHFFFAOYSA-N
XLogP3.33
TPSA124.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.03
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-[2-amino-4-[3-(5-methoxy-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[2-amino-4-[3-(5-methoxy-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate;hydrochloride?
The IUPAC name of [4-[2-amino-4-[3-(5-methoxy-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate;hydrochloride (CID 87682247) is [4-[2-amino-4-[3-(5-methoxy-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate;hydrochloride.
What is the SMILES notation for [4-[2-amino-4-[3-(5-methoxy-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate;hydrochloride?
The canonical SMILES for [4-[2-amino-4-[3-(5-methoxy-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate;hydrochloride is CCCS(=O)(=O)Oc1ccc(C2(c3cccc(-c4cncc(OC)c4)c3)N=C(N)N(C)C2=O)cc1.Cl.
What is the InChIKey of [4-[2-amino-4-[3-(5-methoxy-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate;hydrochloride?
The InChIKey is MTSCIQGAPNPCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O5S.ClH/c1-4-12-35(31,32)34-21-10-8-19(9-11-21)25(23(30)29(2)24(26)28-25)20-7-5-6-17(13-20)18-14-22(33-3)16-27-15-18;/h5-11,13-16H,4,12H2,1-3H3,(H2,26,28);1H.
What are the key properties of [4-[2-amino-4-[3-(5-methoxy-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate;hydrochloride?
[4-[2-amino-4-[3-(5-methoxy-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate;hydrochloride has a molecular weight of 531.03 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-amino-4-[3-(5-methoxy-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate;hydrochloride is sourced from PubChem (CID 87682247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).