6-(4-bromophenoxy)-N-[3-(thiophene-2-carbonylamino)propyl]pyridine-3-carboxamide

C20H18BrN3O3S — CID 60610306

IUPAC6-(4-bromophenoxy)-N-[3-(thiophene-2-carbonylamino)propyl]pyridine-3-carboxamide
SMILESO=C(NCCCNC(=O)c1cccs1)c1ccc(Oc2ccc(Br)cc2)nc1
InChIInChI=1S/C20H18BrN3O3S/c21-15-5-7-16(8-6-15)27-18-9-4-14(13-24-18)19(25)22-10-2-11-23-20(26)17-3-1-12-28-17/h1,3-9,12-13H,2,10-11H2,(H,22,25)(H,23,26)
InChIKeyABFNHHPWPMABIE-UHFFFAOYSA-N
MW460.35 g/mol
LogP4.25
Rot. Bonds8

About 6-(4-bromophenoxy)-N-[3-(thiophene-2-carbonylamino)propyl]pyridine-3-carboxamide

6-(4-bromophenoxy)-N-[3-(thiophene-2-carbonylamino)propyl]pyridine-3-carboxamide (PubChem CID 60610306) has the molecular formula C20H18BrN3O3S and a molecular weight of 460.35 g/mol. Its IUPAC name is 6-(4-bromophenoxy)-N-[3-(thiophene-2-carbonylamino)propyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(4-bromophenoxy)-N-[3-(thiophene-2-carbonylamino)propyl]pyridine-3-carboxamide
PubChem CID60610306
Molecular FormulaC20H18BrN3O3S
Molecular Weight460.35 g/mol
Exact Mass459.03
IUPAC Name6-(4-bromophenoxy)-N-[3-(thiophene-2-carbonylamino)propyl]pyridine-3-carboxamide
SMILESO=C(NCCCNC(=O)c1cccs1)c1ccc(Oc2ccc(Br)cc2)nc1
InChIInChI=1S/C20H18BrN3O3S/c21-15-5-7-16(8-6-15)27-18-9-4-14(13-24-18)19(25)22-10-2-11-23-20(26)17-3-1-12-28-17/h1,3-9,12-13H,2,10-11H2,(H,22,25)(H,23,26)
InChIKeyABFNHHPWPMABIE-UHFFFAOYSA-N
XLogP4.25
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.35
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-(4-bromophenoxy)-N-[3-(thiophene-2-carbonylamino)propyl]pyridine-3-carboxamide 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 6-(4-bromophenoxy)-N-[3-(thiophene-2-carbonylamino)propyl]pyridine-3-carboxamide?
The IUPAC name of 6-(4-bromophenoxy)-N-[3-(thiophene-2-carbonylamino)propyl]pyridine-3-carboxamide (CID 60610306) is 6-(4-bromophenoxy)-N-[3-(thiophene-2-carbonylamino)propyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-(4-bromophenoxy)-N-[3-(thiophene-2-carbonylamino)propyl]pyridine-3-carboxamide?
The canonical SMILES for 6-(4-bromophenoxy)-N-[3-(thiophene-2-carbonylamino)propyl]pyridine-3-carboxamide is O=C(NCCCNC(=O)c1cccs1)c1ccc(Oc2ccc(Br)cc2)nc1.
What is the InChIKey of 6-(4-bromophenoxy)-N-[3-(thiophene-2-carbonylamino)propyl]pyridine-3-carboxamide?
The InChIKey is ABFNHHPWPMABIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O3S/c21-15-5-7-16(8-6-15)27-18-9-4-14(13-24-18)19(25)22-10-2-11-23-20(26)17-3-1-12-28-17/h1,3-9,12-13H,2,10-11H2,(H,22,25)(H,23,26).
What are the key properties of 6-(4-bromophenoxy)-N-[3-(thiophene-2-carbonylamino)propyl]pyridine-3-carboxamide?
6-(4-bromophenoxy)-N-[3-(thiophene-2-carbonylamino)propyl]pyridine-3-carboxamide has a molecular weight of 460.35 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenoxy)-N-[3-(thiophene-2-carbonylamino)propyl]pyridine-3-carboxamide is sourced from PubChem (CID 60610306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).