N-(2-imidazol-1-yl-2-phenylethyl)-4-(3-methoxyphenyl)sulfanylbenzamide

C25H23N3O2S — CID 11704652

IUPACN-(2-imidazol-1-yl-2-phenylethyl)-4-(3-methoxyphenyl)sulfanylbenzamide
SMILESCOc1cccc(Sc2ccc(C(=O)NCC(c3ccccc3)n3ccnc3)cc2)c1
InChIInChI=1S/C25H23N3O2S/c1-30-21-8-5-9-23(16-21)31-22-12-10-20(11-13-22)25(29)27-17-24(28-15-14-26-18-28)19-6-3-2-4-7-19/h2-16,18,24H,17H2,1H3,(H,27,29)
InChIKeyQSNMIVWHYBMXTM-UHFFFAOYSA-N
MW429.55 g/mol
LogP5.06
Rot. Bonds8

About N-(2-imidazol-1-yl-2-phenylethyl)-4-(3-methoxyphenyl)sulfanylbenzamide

N-(2-imidazol-1-yl-2-phenylethyl)-4-(3-methoxyphenyl)sulfanylbenzamide (PubChem CID 11704652) has the molecular formula C25H23N3O2S and a molecular weight of 429.55 g/mol. Its IUPAC name is N-(2-imidazol-1-yl-2-phenylethyl)-4-(3-methoxyphenyl)sulfanylbenzamide.

Molecular Properties

Compound NameN-(2-imidazol-1-yl-2-phenylethyl)-4-(3-methoxyphenyl)sulfanylbenzamide
PubChem CID11704652
Molecular FormulaC25H23N3O2S
Molecular Weight429.55 g/mol
Exact Mass429.15
IUPAC NameN-(2-imidazol-1-yl-2-phenylethyl)-4-(3-methoxyphenyl)sulfanylbenzamide
SMILESCOc1cccc(Sc2ccc(C(=O)NCC(c3ccccc3)n3ccnc3)cc2)c1
InChIInChI=1S/C25H23N3O2S/c1-30-21-8-5-9-23(16-21)31-22-12-10-20(11-13-22)25(29)27-17-24(28-15-14-26-18-28)19-6-3-2-4-7-19/h2-16,18,24H,17H2,1H3,(H,27,29)
InChIKeyQSNMIVWHYBMXTM-UHFFFAOYSA-N
XLogP5.06
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.55
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-((Z)-1-(((3-(1H-Imidazol-1-YL)propyl)amino)carbonyl)-2-(4-methoxyphenyl)ethenyl)-4-methylbenzamide
CID 2874948
N-[3-(1H-imidazol-1-yl)propyl]-2-methoxy-4-(methylsulfanyl)benzamide
CID 2886093
N-(2-imidazol-1-yl-2-phenylethyl)-4-[(E)-2-(4-methoxyphenyl)ethenyl]benzamide
CID 118712540
4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-N-(2-imidazol-1-yl-2-phenylethyl)benzamide
CID 118712541
N-[2-imidazol-1-yl-2-(4-methoxyphenyl)ethyl]-4-[(E)-2-phenylethenyl]benzamide
CID 132576471
N-[(Z)-3-(3-imidazol-1-ylpropylamino)-1-(4-methylsulfanylphenyl)-3-oxoprop-1-en-2-yl]-3,4-dimethoxybenzamide
CID 16242081
N-[(1E)-3-{[3-(1H-imidazol-1-yl)propyl]amino}-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5909859
(E)-N-[3-(1H-imidazol-1-yl)propyl]-3-(2-methoxyphenyl)-2-phenyl-2-propenamide
CID 6078143
N-(3-imidazol-1-ylpropyl)-4-[(2-methoxyphenyl)sulfamoyl]benzamide
CID 25162903
N-[1-(3-Imidazol-1-yl-propylcarbamoyl)-2-phenyl-vinyl]-4-methoxy-benzamide
CID 5760250
N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 17537055
N-(2-imidazol-1-ylethyl)-5-methoxy-1-benzothiophene-2-carboxamide
CID 137653266

Frequently Asked Questions

What is the IUPAC name of N-(2-imidazol-1-yl-2-phenylethyl)-4-(3-methoxyphenyl)sulfanylbenzamide?
The IUPAC name of N-(2-imidazol-1-yl-2-phenylethyl)-4-(3-methoxyphenyl)sulfanylbenzamide (CID 11704652) is N-(2-imidazol-1-yl-2-phenylethyl)-4-(3-methoxyphenyl)sulfanylbenzamide.
What is the SMILES notation for N-(2-imidazol-1-yl-2-phenylethyl)-4-(3-methoxyphenyl)sulfanylbenzamide?
The canonical SMILES for N-(2-imidazol-1-yl-2-phenylethyl)-4-(3-methoxyphenyl)sulfanylbenzamide is COc1cccc(Sc2ccc(C(=O)NCC(c3ccccc3)n3ccnc3)cc2)c1.
What is the InChIKey of N-(2-imidazol-1-yl-2-phenylethyl)-4-(3-methoxyphenyl)sulfanylbenzamide?
The InChIKey is QSNMIVWHYBMXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2S/c1-30-21-8-5-9-23(16-21)31-22-12-10-20(11-13-22)25(29)27-17-24(28-15-14-26-18-28)19-6-3-2-4-7-19/h2-16,18,24H,17H2,1H3,(H,27,29).
What are the key properties of N-(2-imidazol-1-yl-2-phenylethyl)-4-(3-methoxyphenyl)sulfanylbenzamide?
N-(2-imidazol-1-yl-2-phenylethyl)-4-(3-methoxyphenyl)sulfanylbenzamide has a molecular weight of 429.55 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-imidazol-1-yl-2-phenylethyl)-4-(3-methoxyphenyl)sulfanylbenzamide is sourced from PubChem (CID 11704652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).