N-(2-imidazol-1-yl-2-phenylethyl)-3-phenylsulfanylbenzamide

C24H21N3OS — CID 53348139

IUPACN-(2-imidazol-1-yl-2-phenylethyl)-3-phenylsulfanylbenzamide
SMILESO=C(NCC(c1ccccc1)n1ccnc1)c1cccc(Sc2ccccc2)c1
InChIInChI=1S/C24H21N3OS/c28-24(20-10-7-13-22(16-20)29-21-11-5-2-6-12-21)26-17-23(27-15-14-25-18-27)19-8-3-1-4-9-19/h1-16,18,23H,17H2,(H,26,28)
InChIKeyRHBIMTFFMFPBMJ-UHFFFAOYSA-N
MW399.52 g/mol
LogP5.05
Rot. Bonds7

About N-(2-imidazol-1-yl-2-phenylethyl)-3-phenylsulfanylbenzamide

N-(2-imidazol-1-yl-2-phenylethyl)-3-phenylsulfanylbenzamide (PubChem CID 53348139) has the molecular formula C24H21N3OS and a molecular weight of 399.52 g/mol. Its IUPAC name is N-(2-imidazol-1-yl-2-phenylethyl)-3-phenylsulfanylbenzamide.

Molecular Properties

Compound NameN-(2-imidazol-1-yl-2-phenylethyl)-3-phenylsulfanylbenzamide
PubChem CID53348139
Molecular FormulaC24H21N3OS
Molecular Weight399.52 g/mol
Exact Mass399.14
IUPAC NameN-(2-imidazol-1-yl-2-phenylethyl)-3-phenylsulfanylbenzamide
SMILESO=C(NCC(c1ccccc1)n1ccnc1)c1cccc(Sc2ccccc2)c1
InChIInChI=1S/C24H21N3OS/c28-24(20-10-7-13-22(16-20)29-21-11-5-2-6-12-21)26-17-23(27-15-14-25-18-27)19-8-3-1-4-9-19/h1-16,18,23H,17H2,(H,26,28)
InChIKeyRHBIMTFFMFPBMJ-UHFFFAOYSA-N
XLogP5.05
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.52
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-imidazol-1-yl-2-phenylethyl)-3-phenylsulfanylbenzamide?
The IUPAC name of N-(2-imidazol-1-yl-2-phenylethyl)-3-phenylsulfanylbenzamide (CID 53348139) is N-(2-imidazol-1-yl-2-phenylethyl)-3-phenylsulfanylbenzamide.
What is the SMILES notation for N-(2-imidazol-1-yl-2-phenylethyl)-3-phenylsulfanylbenzamide?
The canonical SMILES for N-(2-imidazol-1-yl-2-phenylethyl)-3-phenylsulfanylbenzamide is O=C(NCC(c1ccccc1)n1ccnc1)c1cccc(Sc2ccccc2)c1.
What is the InChIKey of N-(2-imidazol-1-yl-2-phenylethyl)-3-phenylsulfanylbenzamide?
The InChIKey is RHBIMTFFMFPBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3OS/c28-24(20-10-7-13-22(16-20)29-21-11-5-2-6-12-21)26-17-23(27-15-14-25-18-27)19-8-3-1-4-9-19/h1-16,18,23H,17H2,(H,26,28).
What are the key properties of N-(2-imidazol-1-yl-2-phenylethyl)-3-phenylsulfanylbenzamide?
N-(2-imidazol-1-yl-2-phenylethyl)-3-phenylsulfanylbenzamide has a molecular weight of 399.52 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-imidazol-1-yl-2-phenylethyl)-3-phenylsulfanylbenzamide is sourced from PubChem (CID 53348139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).