N-(3-benzylsulfanylpropyl)-3-(1H-imidazol-2-yl)benzamide

C20H21N3OS — CID 77082985

IUPACN-(3-benzylsulfanylpropyl)-3-(1H-imidazol-2-yl)benzamide
SMILESO=C(NCCCSCc1ccccc1)c1cccc(-c2ncc[nH]2)c1
InChIInChI=1S/C20H21N3OS/c24-20(18-9-4-8-17(14-18)19-21-11-12-22-19)23-10-5-13-25-15-16-6-2-1-3-7-16/h1-4,6-9,11-12,14H,5,10,13,15H2,(H,21,22)(H,23,24)
InChIKeyJILGNZNOZUWHMT-UHFFFAOYSA-N
MW351.48 g/mol
LogP4.13
Rot. Bonds8

About N-(3-benzylsulfanylpropyl)-3-(1H-imidazol-2-yl)benzamide

N-(3-benzylsulfanylpropyl)-3-(1H-imidazol-2-yl)benzamide (PubChem CID 77082985) has the molecular formula C20H21N3OS and a molecular weight of 351.48 g/mol. Its IUPAC name is N-(3-benzylsulfanylpropyl)-3-(1H-imidazol-2-yl)benzamide.

Molecular Properties

Compound NameN-(3-benzylsulfanylpropyl)-3-(1H-imidazol-2-yl)benzamide
PubChem CID77082985
Molecular FormulaC20H21N3OS
Molecular Weight351.48 g/mol
Exact Mass351.14
IUPAC NameN-(3-benzylsulfanylpropyl)-3-(1H-imidazol-2-yl)benzamide
SMILESO=C(NCCCSCc1ccccc1)c1cccc(-c2ncc[nH]2)c1
InChIInChI=1S/C20H21N3OS/c24-20(18-9-4-8-17(14-18)19-21-11-12-22-19)23-10-5-13-25-15-16-6-2-1-3-7-16/h1-4,6-9,11-12,14H,5,10,13,15H2,(H,21,22)(H,23,24)
InChIKeyJILGNZNOZUWHMT-UHFFFAOYSA-N
XLogP4.13
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[3-(1H-imidazol-2-yl)anilino]-4-oxobutyl]benzamide
CID 56826380
N-[[4-(hydroxymethyl)phenyl]methyl]-3-(1H-imidazol-2-yl)benzamide
CID 77090081
3-(1H-imidazol-2-yl)-N-[(4-propan-2-ylthiadiazol-5-yl)methyl]benzamide
CID 77087997
N-(3-benzylsulfanylpropyl)-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide
CID 131935860
3-hydroxy-N-[3-(1H-imidazol-2-yl)phenyl]benzamide
CID 110472407
N-(2-benzylsulfanylethyl)-6-oxo-1H-pyridine-3-carboxamide
CID 17406782
N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-4-phenylbenzamide
CID 126175616
1-[3-(1H-imidazol-2-yl)phenyl]-3-propylurea
CID 110748430
N-(2-methylsulfanylethyl)-3-phenylbenzamide
CID 67213717
1-benzyl-3-[4-(1H-imidazol-2-yl)phenyl]urea
CID 110748436
N-(2-benzylsulfanylethyl)-3-(ethylsulfamoyl)benzamide
CID 32965738
3-(3-aminopropylsulfanylmethyl)benzohydrazide
CID 66219490

Frequently Asked Questions

What is the IUPAC name of N-(3-benzylsulfanylpropyl)-3-(1H-imidazol-2-yl)benzamide?
The IUPAC name of N-(3-benzylsulfanylpropyl)-3-(1H-imidazol-2-yl)benzamide (CID 77082985) is N-(3-benzylsulfanylpropyl)-3-(1H-imidazol-2-yl)benzamide.
What is the SMILES notation for N-(3-benzylsulfanylpropyl)-3-(1H-imidazol-2-yl)benzamide?
The canonical SMILES for N-(3-benzylsulfanylpropyl)-3-(1H-imidazol-2-yl)benzamide is O=C(NCCCSCc1ccccc1)c1cccc(-c2ncc[nH]2)c1.
What is the InChIKey of N-(3-benzylsulfanylpropyl)-3-(1H-imidazol-2-yl)benzamide?
The InChIKey is JILGNZNOZUWHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3OS/c24-20(18-9-4-8-17(14-18)19-21-11-12-22-19)23-10-5-13-25-15-16-6-2-1-3-7-16/h1-4,6-9,11-12,14H,5,10,13,15H2,(H,21,22)(H,23,24).
What are the key properties of N-(3-benzylsulfanylpropyl)-3-(1H-imidazol-2-yl)benzamide?
N-(3-benzylsulfanylpropyl)-3-(1H-imidazol-2-yl)benzamide has a molecular weight of 351.48 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzylsulfanylpropyl)-3-(1H-imidazol-2-yl)benzamide is sourced from PubChem (CID 77082985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).