2-[(4-bromophenyl)methylsulfanyl]-N-(3-imidazol-1-ylpropyl)acetamide

C15H18BrN3OS — CID 125145146

IUPAC2-[(4-bromophenyl)methylsulfanyl]-N-(3-imidazol-1-ylpropyl)acetamide
SMILESO=C(CSCc1ccc(Br)cc1)NCCCn1ccnc1
InChIInChI=1S/C15H18BrN3OS/c16-14-4-2-13(3-5-14)10-21-11-15(20)18-6-1-8-19-9-7-17-12-19/h2-5,7,9,12H,1,6,8,10-11H2,(H,18,20)
InChIKeyCLGLMVGKUORSBE-UHFFFAOYSA-N
MW368.30 g/mol
LogP3.09
Rot. Bonds8

About 2-[(4-bromophenyl)methylsulfanyl]-N-(3-imidazol-1-ylpropyl)acetamide

2-[(4-bromophenyl)methylsulfanyl]-N-(3-imidazol-1-ylpropyl)acetamide (PubChem CID 125145146) has the molecular formula C15H18BrN3OS and a molecular weight of 368.30 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfanyl]-N-(3-imidazol-1-ylpropyl)acetamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylsulfanyl]-N-(3-imidazol-1-ylpropyl)acetamide
PubChem CID125145146
Molecular FormulaC15H18BrN3OS
Molecular Weight368.30 g/mol
Exact Mass367.04
IUPAC Name2-[(4-bromophenyl)methylsulfanyl]-N-(3-imidazol-1-ylpropyl)acetamide
SMILESO=C(CSCc1ccc(Br)cc1)NCCCn1ccnc1
InChIInChI=1S/C15H18BrN3OS/c16-14-4-2-13(3-5-14)10-21-11-15(20)18-6-1-8-19-9-7-17-12-19/h2-5,7,9,12H,1,6,8,10-11H2,(H,18,20)
InChIKeyCLGLMVGKUORSBE-UHFFFAOYSA-N
XLogP3.09
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.30
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-imidazol-1-ylbutylamino)-2-oxoethyl]sulfanylacetic acid
CID 104569804
N-(3-imidazol-1-ylpropyl)-2-(4-phenylphenyl)acetamide
CID 35513194
2-(3,4-dichlorophenyl)-N-(3-imidazol-1-ylpropyl)acetamide
CID 47099773
1-[6-(4-bromophenyl)hexyl]imidazole
CID 141475213
5-bromo-N-(3-imidazol-1-ylpropyl)-2-methylbenzamide
CID 65307454
5-bromo-2-chloro-N-(3-imidazol-1-ylpropyl)benzamide
CID 2970837
2-[(4-chlorophenyl)methylsulfonyl]-N-(3-imidazol-1-ylpropyl)acetamide
CID 17225113
2-chloro-N-(4-imidazol-1-ylbutyl)acetamide;hydrochloride
CID 146083026
N-(4-imidazol-1-ylbutyl)-4-pyridin-4-ylbutanamide
CID 175659813
4-[(4-bromopyrazol-1-yl)methyl]-N-(3-imidazol-1-ylpropyl)benzamide
CID 35323449
3-imidazol-1-ylpropylurea
CID 22179621
4-(3-imidazol-1-ylpropylamino)-4-oxobutanoate
CID 7009162

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-N-(3-imidazol-1-ylpropyl)acetamide?
The IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-N-(3-imidazol-1-ylpropyl)acetamide (CID 125145146) is 2-[(4-bromophenyl)methylsulfanyl]-N-(3-imidazol-1-ylpropyl)acetamide.
What is the SMILES notation for 2-[(4-bromophenyl)methylsulfanyl]-N-(3-imidazol-1-ylpropyl)acetamide?
The canonical SMILES for 2-[(4-bromophenyl)methylsulfanyl]-N-(3-imidazol-1-ylpropyl)acetamide is O=C(CSCc1ccc(Br)cc1)NCCCn1ccnc1.
What is the InChIKey of 2-[(4-bromophenyl)methylsulfanyl]-N-(3-imidazol-1-ylpropyl)acetamide?
The InChIKey is CLGLMVGKUORSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3OS/c16-14-4-2-13(3-5-14)10-21-11-15(20)18-6-1-8-19-9-7-17-12-19/h2-5,7,9,12H,1,6,8,10-11H2,(H,18,20).
What are the key properties of 2-[(4-bromophenyl)methylsulfanyl]-N-(3-imidazol-1-ylpropyl)acetamide?
2-[(4-bromophenyl)methylsulfanyl]-N-(3-imidazol-1-ylpropyl)acetamide has a molecular weight of 368.30 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylsulfanyl]-N-(3-imidazol-1-ylpropyl)acetamide is sourced from PubChem (CID 125145146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).