N-(2-tert-butylsulfanylethyl)-4-(imidazol-1-ylmethyl)benzamide

C17H23N3OS — CID 43922772

IUPACN-(2-tert-butylsulfanylethyl)-4-(imidazol-1-ylmethyl)benzamide
SMILESCC(C)(C)SCCNC(=O)c1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C17H23N3OS/c1-17(2,3)22-11-9-19-16(21)15-6-4-14(5-7-15)12-20-10-8-18-13-20/h4-8,10,13H,9,11-12H2,1-3H3,(H,19,21)
InChIKeySDGVTLQOLSRWQH-UHFFFAOYSA-N
MW317.46 g/mol
LogP3.19
Rot. Bonds6

About N-(2-tert-butylsulfanylethyl)-4-(imidazol-1-ylmethyl)benzamide

N-(2-tert-butylsulfanylethyl)-4-(imidazol-1-ylmethyl)benzamide (PubChem CID 43922772) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is N-(2-tert-butylsulfanylethyl)-4-(imidazol-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(2-tert-butylsulfanylethyl)-4-(imidazol-1-ylmethyl)benzamide
PubChem CID43922772
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC NameN-(2-tert-butylsulfanylethyl)-4-(imidazol-1-ylmethyl)benzamide
SMILESCC(C)(C)SCCNC(=O)c1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C17H23N3OS/c1-17(2,3)22-11-9-19-16(21)15-6-4-14(5-7-15)12-20-10-8-18-13-20/h4-8,10,13H,9,11-12H2,1-3H3,(H,19,21)
InChIKeySDGVTLQOLSRWQH-UHFFFAOYSA-N
XLogP3.19
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 53.19
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

N-(2-cyclohexylsulfanylethyl)-4-(imidazol-1-ylmethyl)benzamide
CID 43922951
N-[2-(dimethylamino)ethyl]-4-(imidazol-1-ylmethyl)benzamide
CID 46774109
N-tert-butyl-4-(imidazol-1-ylmethyl)benzamide
CID 43918479
4-(imidazol-1-ylmethyl)-N-(3-methoxypropyl)benzamide
CID 43918906
N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(imidazol-1-ylmethyl)benzamide
CID 43922691
4-(imidazol-1-ylmethyl)-N-[2-(2-methoxyethoxy)ethyl]benzamide
CID 86844740
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-nitrobenzamide
CID 37426924
4-(imidazol-1-ylmethyl)-N-[3-(4-propan-2-ylphenyl)propyl]benzamide
CID 100571968
4-(imidazol-1-ylmethyl)-N-[3-(4-methoxyphenyl)propyl]benzamide
CID 46773577
4-(imidazol-1-ylmethyl)-N-propan-2-ylbenzamide
CID 43918416
4-(imidazol-1-ylmethyl)-N-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]benzamide
CID 90537554
N-[(2R)-butan-2-yl]-4-(imidazol-1-ylmethyl)benzamide
CID 93490070

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylsulfanylethyl)-4-(imidazol-1-ylmethyl)benzamide?
The IUPAC name of N-(2-tert-butylsulfanylethyl)-4-(imidazol-1-ylmethyl)benzamide (CID 43922772) is N-(2-tert-butylsulfanylethyl)-4-(imidazol-1-ylmethyl)benzamide.
What is the SMILES notation for N-(2-tert-butylsulfanylethyl)-4-(imidazol-1-ylmethyl)benzamide?
The canonical SMILES for N-(2-tert-butylsulfanylethyl)-4-(imidazol-1-ylmethyl)benzamide is CC(C)(C)SCCNC(=O)c1ccc(Cn2ccnc2)cc1.
What is the InChIKey of N-(2-tert-butylsulfanylethyl)-4-(imidazol-1-ylmethyl)benzamide?
The InChIKey is SDGVTLQOLSRWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-17(2,3)22-11-9-19-16(21)15-6-4-14(5-7-15)12-20-10-8-18-13-20/h4-8,10,13H,9,11-12H2,1-3H3,(H,19,21).
What are the key properties of N-(2-tert-butylsulfanylethyl)-4-(imidazol-1-ylmethyl)benzamide?
N-(2-tert-butylsulfanylethyl)-4-(imidazol-1-ylmethyl)benzamide has a molecular weight of 317.46 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylsulfanylethyl)-4-(imidazol-1-ylmethyl)benzamide is sourced from PubChem (CID 43922772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).