N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(imidazol-1-ylmethyl)benzamide

C20H19Cl2N3OS — CID 43922691

IUPACN-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(imidazol-1-ylmethyl)benzamide
SMILESO=C(NCCSCc1ccc(Cl)c(Cl)c1)c1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C20H19Cl2N3OS/c21-18-6-3-16(11-19(18)22)13-27-10-8-24-20(26)17-4-1-15(2-5-17)12-25-9-7-23-14-25/h1-7,9,11,14H,8,10,12-13H2,(H,24,26)
InChIKeyZBQLJBJXGAOFOZ-UHFFFAOYSA-N
MW420.37 g/mol
LogP4.90
Rot. Bonds8

About N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(imidazol-1-ylmethyl)benzamide

N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(imidazol-1-ylmethyl)benzamide (PubChem CID 43922691) has the molecular formula C20H19Cl2N3OS and a molecular weight of 420.37 g/mol. Its IUPAC name is N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(imidazol-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(imidazol-1-ylmethyl)benzamide
PubChem CID43922691
Molecular FormulaC20H19Cl2N3OS
Molecular Weight420.37 g/mol
Exact Mass419.06
IUPAC NameN-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(imidazol-1-ylmethyl)benzamide
SMILESO=C(NCCSCc1ccc(Cl)c(Cl)c1)c1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C20H19Cl2N3OS/c21-18-6-3-16(11-19(18)22)13-27-10-8-24-20(26)17-4-1-15(2-5-17)12-25-9-7-23-14-25/h1-7,9,11,14H,8,10,12-13H2,(H,24,26)
InChIKeyZBQLJBJXGAOFOZ-UHFFFAOYSA-N
XLogP4.90
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.37
LogP ≤ 54.90
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

4-bromo-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide
CID 2286732
N-(2-tert-butylsulfanylethyl)-4-(imidazol-1-ylmethyl)benzamide
CID 43922772
N-(2-cyclohexylsulfanylethyl)-4-(imidazol-1-ylmethyl)benzamide
CID 43922951
N-[2-(dimethylamino)ethyl]-4-(imidazol-1-ylmethyl)benzamide
CID 46774109
N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-[(4-methylphenyl)sulfanylmethyl]benzamide
CID 126414923
4-(imidazol-1-ylmethyl)-N-(3-methoxypropyl)benzamide
CID 43918906
N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(piperidin-1-ylsulfonylmethyl)benzamide
CID 99954898
N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzamide
CID 30379302
N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-iodobenzamide
CID 100513186
4-(imidazol-1-ylmethyl)-N-[2-(2-methoxyethoxy)ethyl]benzamide
CID 86844740
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide
CID 43922683
4-(imidazol-1-ylmethyl)-N-[3-(4-propan-2-ylphenyl)propyl]benzamide
CID 100571968

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(imidazol-1-ylmethyl)benzamide?
The IUPAC name of N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(imidazol-1-ylmethyl)benzamide (CID 43922691) is N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(imidazol-1-ylmethyl)benzamide.
What is the SMILES notation for N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(imidazol-1-ylmethyl)benzamide?
The canonical SMILES for N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(imidazol-1-ylmethyl)benzamide is O=C(NCCSCc1ccc(Cl)c(Cl)c1)c1ccc(Cn2ccnc2)cc1.
What is the InChIKey of N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(imidazol-1-ylmethyl)benzamide?
The InChIKey is ZBQLJBJXGAOFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3OS/c21-18-6-3-16(11-19(18)22)13-27-10-8-24-20(26)17-4-1-15(2-5-17)12-25-9-7-23-14-25/h1-7,9,11,14H,8,10,12-13H2,(H,24,26).
What are the key properties of N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(imidazol-1-ylmethyl)benzamide?
N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(imidazol-1-ylmethyl)benzamide has a molecular weight of 420.37 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-(imidazol-1-ylmethyl)benzamide is sourced from PubChem (CID 43922691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).