4-bromo-N-[5-(3-imidazol-1-ylpropylamino)-1,3,4-thiadiazol-2-yl]benzamide

C15H15BrN6OS — CID 22125614

IUPAC4-bromo-N-[5-(3-imidazol-1-ylpropylamino)-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(NCCCn2ccnc2)s1)c1ccc(Br)cc1
InChIInChI=1S/C15H15BrN6OS/c16-12-4-2-11(3-5-12)13(23)19-15-21-20-14(24-15)18-6-1-8-22-9-7-17-10-22/h2-5,7,9-10H,1,6,8H2,(H,18,20)(H,19,21,23)
InChIKeyJTUXJVLDLPECSR-UHFFFAOYSA-N
MW407.30 g/mol
LogP3.25
Rot. Bonds7

About 4-bromo-N-[5-(3-imidazol-1-ylpropylamino)-1,3,4-thiadiazol-2-yl]benzamide

4-bromo-N-[5-(3-imidazol-1-ylpropylamino)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 22125614) has the molecular formula C15H15BrN6OS and a molecular weight of 407.30 g/mol. Its IUPAC name is 4-bromo-N-[5-(3-imidazol-1-ylpropylamino)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[5-(3-imidazol-1-ylpropylamino)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID22125614
Molecular FormulaC15H15BrN6OS
Molecular Weight407.30 g/mol
Exact Mass406.02
IUPAC Name4-bromo-N-[5-(3-imidazol-1-ylpropylamino)-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(NCCCn2ccnc2)s1)c1ccc(Br)cc1
InChIInChI=1S/C15H15BrN6OS/c16-12-4-2-11(3-5-12)13(23)19-15-21-20-14(24-15)18-6-1-8-22-9-7-17-10-22/h2-5,7,9-10H,1,6,8H2,(H,18,20)(H,19,21,23)
InChIKeyJTUXJVLDLPECSR-UHFFFAOYSA-N
XLogP3.25
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.30
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-bromo-N-[5-(3-imidazol-1-ylpropylamino)-1,3,4-thiadiazol-2-yl]benzamide with MolForge

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

Launch Full Analysis

Related Compounds

CID 4221180
CID 4221180
CID 2843064
CID 2843064
CID 3425913
CID 3425913
CID 13588945
CID 13588945
CID 13588972
CID 13588972
CID 13588931
CID 13588931
CID 13588951
CID 13588951
CID 17065285
CID 17065285
CID 44366524
CID 44366524
CID 509362
CID 509362
CID 509791
CID 509791
CID 28880184
CID 28880184

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[5-(3-imidazol-1-ylpropylamino)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-bromo-N-[5-(3-imidazol-1-ylpropylamino)-1,3,4-thiadiazol-2-yl]benzamide (CID 22125614) is 4-bromo-N-[5-(3-imidazol-1-ylpropylamino)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[5-(3-imidazol-1-ylpropylamino)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-bromo-N-[5-(3-imidazol-1-ylpropylamino)-1,3,4-thiadiazol-2-yl]benzamide is O=C(Nc1nnc(NCCCn2ccnc2)s1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[5-(3-imidazol-1-ylpropylamino)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is JTUXJVLDLPECSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN6OS/c16-12-4-2-11(3-5-12)13(23)19-15-21-20-14(24-15)18-6-1-8-22-9-7-17-10-22/h2-5,7,9-10H,1,6,8H2,(H,18,20)(H,19,21,23).
What are the key properties of 4-bromo-N-[5-(3-imidazol-1-ylpropylamino)-1,3,4-thiadiazol-2-yl]benzamide?
4-bromo-N-[5-(3-imidazol-1-ylpropylamino)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 407.30 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[5-(3-imidazol-1-ylpropylamino)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 22125614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).