2-benzyl-1-[4-[4-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazol-2-yl]guanidine;hydrobromide

C22H28BrN5OS — CID 44537360

IUPAC2-benzyl-1-[4-[4-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazol-2-yl]guanidine;hydrobromide
SMILESBr.CN(C)CCCOc1ccc(-c2csc(N/C(N)=N/Cc3ccccc3)n2)cc1
InChIInChI=1S/C22H27N5OS.BrH/c1-27(2)13-6-14-28-19-11-9-18(10-12-19)20-16-29-22(25-20)26-21(23)24-15-17-7-4-3-5-8-17;/h3-5,7-12,16H,6,13-15H2,1-2H3,(H3,23,24,25,26);1H
InChIKeyDUWQLRKRBGXZBJ-UHFFFAOYSA-N
MW490.47 g/mol
LogP4.65
Rot. Bonds9

About 2-benzyl-1-[4-[4-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazol-2-yl]guanidine;hydrobromide

2-benzyl-1-[4-[4-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazol-2-yl]guanidine;hydrobromide (PubChem CID 44537360) has the molecular formula C22H28BrN5OS and a molecular weight of 490.47 g/mol. Its IUPAC name is 2-benzyl-1-[4-[4-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazol-2-yl]guanidine;hydrobromide.

Molecular Properties

Compound Name2-benzyl-1-[4-[4-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazol-2-yl]guanidine;hydrobromide
PubChem CID44537360
Molecular FormulaC22H28BrN5OS
Molecular Weight490.47 g/mol
Exact Mass489.12
IUPAC Name2-benzyl-1-[4-[4-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazol-2-yl]guanidine;hydrobromide
SMILESBr.CN(C)CCCOc1ccc(-c2csc(N/C(N)=N/Cc3ccccc3)n2)cc1
InChIInChI=1S/C22H27N5OS.BrH/c1-27(2)13-6-14-28-19-11-9-18(10-12-19)20-16-29-22(25-20)26-21(23)24-15-17-7-4-3-5-8-17;/h3-5,7-12,16H,6,13-15H2,1-2H3,(H3,23,24,25,26);1H
InChIKeyDUWQLRKRBGXZBJ-UHFFFAOYSA-N
XLogP4.65
TPSA75.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.47
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-benzyl-1-[4-[4-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazol-2-yl]guanidine;hydrobromide 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 2-benzyl-1-[4-[4-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazol-2-yl]guanidine;hydrobromide?
The IUPAC name of 2-benzyl-1-[4-[4-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazol-2-yl]guanidine;hydrobromide (CID 44537360) is 2-benzyl-1-[4-[4-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazol-2-yl]guanidine;hydrobromide.
What is the SMILES notation for 2-benzyl-1-[4-[4-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazol-2-yl]guanidine;hydrobromide?
The canonical SMILES for 2-benzyl-1-[4-[4-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazol-2-yl]guanidine;hydrobromide is Br.CN(C)CCCOc1ccc(-c2csc(N/C(N)=N/Cc3ccccc3)n2)cc1.
What is the InChIKey of 2-benzyl-1-[4-[4-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazol-2-yl]guanidine;hydrobromide?
The InChIKey is DUWQLRKRBGXZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5OS.BrH/c1-27(2)13-6-14-28-19-11-9-18(10-12-19)20-16-29-22(25-20)26-21(23)24-15-17-7-4-3-5-8-17;/h3-5,7-12,16H,6,13-15H2,1-2H3,(H3,23,24,25,26);1H.
What are the key properties of 2-benzyl-1-[4-[4-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazol-2-yl]guanidine;hydrobromide?
2-benzyl-1-[4-[4-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazol-2-yl]guanidine;hydrobromide has a molecular weight of 490.47 g/mol, XLogP of 4.65, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-[4-[4-[3-(dimethylamino)propoxy]phenyl]-1,3-thiazol-2-yl]guanidine;hydrobromide is sourced from PubChem (CID 44537360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).