N-[2-[3-[(3-fluorophenyl)methyl]imidazol-4-yl]ethyl]-2-(3-methylphenyl)sulfanylpropanamide

C22H24FN3OS — CID 22083064

IUPACN-[2-[3-[(3-fluorophenyl)methyl]imidazol-4-yl]ethyl]-2-(3-methylphenyl)sulfanylpropanamide
SMILESCc1cccc(SC(C)C(=O)NCCc2cncn2Cc2cccc(F)c2)c1
InChIInChI=1S/C22H24FN3OS/c1-16-5-3-8-21(11-16)28-17(2)22(27)25-10-9-20-13-24-15-26(20)14-18-6-4-7-19(23)12-18/h3-8,11-13,15,17H,9-10,14H2,1-2H3,(H,25,27)
InChIKeyAXKVCXUFESYPGB-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.22
Rot. Bonds8

About N-[2-[3-[(3-fluorophenyl)methyl]imidazol-4-yl]ethyl]-2-(3-methylphenyl)sulfanylpropanamide

N-[2-[3-[(3-fluorophenyl)methyl]imidazol-4-yl]ethyl]-2-(3-methylphenyl)sulfanylpropanamide (PubChem CID 22083064) has the molecular formula C22H24FN3OS and a molecular weight of 397.52 g/mol. Its IUPAC name is N-[2-[3-[(3-fluorophenyl)methyl]imidazol-4-yl]ethyl]-2-(3-methylphenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[2-[3-[(3-fluorophenyl)methyl]imidazol-4-yl]ethyl]-2-(3-methylphenyl)sulfanylpropanamide
PubChem CID22083064
Molecular FormulaC22H24FN3OS
Molecular Weight397.52 g/mol
Exact Mass397.16
IUPAC NameN-[2-[3-[(3-fluorophenyl)methyl]imidazol-4-yl]ethyl]-2-(3-methylphenyl)sulfanylpropanamide
SMILESCc1cccc(SC(C)C(=O)NCCc2cncn2Cc2cccc(F)c2)c1
InChIInChI=1S/C22H24FN3OS/c1-16-5-3-8-21(11-16)28-17(2)22(27)25-10-9-20-13-24-15-26(20)14-18-6-4-7-19(23)12-18/h3-8,11-13,15,17H,9-10,14H2,1-2H3,(H,25,27)
InChIKeyAXKVCXUFESYPGB-UHFFFAOYSA-N
XLogP4.22
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[(3-fluorophenyl)methyl]imidazol-4-yl]ethyl]-2-(3-methylphenyl)sulfanylpropanamide?
The IUPAC name of N-[2-[3-[(3-fluorophenyl)methyl]imidazol-4-yl]ethyl]-2-(3-methylphenyl)sulfanylpropanamide (CID 22083064) is N-[2-[3-[(3-fluorophenyl)methyl]imidazol-4-yl]ethyl]-2-(3-methylphenyl)sulfanylpropanamide.
What is the SMILES notation for N-[2-[3-[(3-fluorophenyl)methyl]imidazol-4-yl]ethyl]-2-(3-methylphenyl)sulfanylpropanamide?
The canonical SMILES for N-[2-[3-[(3-fluorophenyl)methyl]imidazol-4-yl]ethyl]-2-(3-methylphenyl)sulfanylpropanamide is Cc1cccc(SC(C)C(=O)NCCc2cncn2Cc2cccc(F)c2)c1.
What is the InChIKey of N-[2-[3-[(3-fluorophenyl)methyl]imidazol-4-yl]ethyl]-2-(3-methylphenyl)sulfanylpropanamide?
The InChIKey is AXKVCXUFESYPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3OS/c1-16-5-3-8-21(11-16)28-17(2)22(27)25-10-9-20-13-24-15-26(20)14-18-6-4-7-19(23)12-18/h3-8,11-13,15,17H,9-10,14H2,1-2H3,(H,25,27).
What are the key properties of N-[2-[3-[(3-fluorophenyl)methyl]imidazol-4-yl]ethyl]-2-(3-methylphenyl)sulfanylpropanamide?
N-[2-[3-[(3-fluorophenyl)methyl]imidazol-4-yl]ethyl]-2-(3-methylphenyl)sulfanylpropanamide has a molecular weight of 397.52 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[(3-fluorophenyl)methyl]imidazol-4-yl]ethyl]-2-(3-methylphenyl)sulfanylpropanamide is sourced from PubChem (CID 22083064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).