4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-N-(1-phenylethyl)pyridin-2-amine

C29H25FN4S — CID 10885314

IUPAC4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-N-(1-phenylethyl)pyridin-2-amine
SMILESCC(Nc1cc(-c2nc(SCc3ccccc3)[nH]c2-c2ccc(F)cc2)ccn1)c1ccccc1
InChIInChI=1S/C29H25FN4S/c1-20(22-10-6-3-7-11-22)32-26-18-24(16-17-31-26)28-27(23-12-14-25(30)15-13-23)33-29(34-28)35-19-21-8-4-2-5-9-21/h2-18,20H,19H2,1H3,(H,31,32)(H,33,34)
InChIKeyKMUBMDDTMBDGJK-UHFFFAOYSA-N
MW480.61 g/mol
LogP7.74
Rot. Bonds8

About 4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-N-(1-phenylethyl)pyridin-2-amine

4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-N-(1-phenylethyl)pyridin-2-amine (PubChem CID 10885314) has the molecular formula C29H25FN4S and a molecular weight of 480.61 g/mol. Its IUPAC name is 4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-N-(1-phenylethyl)pyridin-2-amine.

Molecular Properties

Compound Name4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-N-(1-phenylethyl)pyridin-2-amine
PubChem CID10885314
Molecular FormulaC29H25FN4S
Molecular Weight480.61 g/mol
Exact Mass480.18
IUPAC Name4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-N-(1-phenylethyl)pyridin-2-amine
SMILESCC(Nc1cc(-c2nc(SCc3ccccc3)[nH]c2-c2ccc(F)cc2)ccn1)c1ccccc1
InChIInChI=1S/C29H25FN4S/c1-20(22-10-6-3-7-11-22)32-26-18-24(16-17-31-26)28-27(23-12-14-25(30)15-13-23)33-29(34-28)35-19-21-8-4-2-5-9-21/h2-18,20H,19H2,1H3,(H,31,32)(H,33,34)
InChIKeyKMUBMDDTMBDGJK-UHFFFAOYSA-N
XLogP7.74
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 57.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-N-(1-phenylethyl)pyridin-2-amine with MolForge

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Related Compounds

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CID 176155
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{4-[5-(4-Fluoro-phenyl)-2-methylsulfanyl-3H-imidazol-4-yl]-pyridin-2-yl}-(1-phenyl-ethyl)-amine
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ML-3403
CID 6419739
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4-[5-(4-Fluorophenyl)-2-(4-methanesulfinyl-benzylsulfanyl)-3H-imidazol-4-yl]pyridine
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[2-(1H-imidazol-4-yl)ethyl]({4-[2-(methylsulfanyl)-6-phenylpyrido[2,3-d]pyrimidin-7-yl]phenyl}methyl)amine
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((S)-1-Phenyl-ethyl)-{4-[2-piperidin-4-yl-5-(3-trifluoromethyl-phenyl)-3H-imidazol-4-yl]-pyrimidin-2-yl}-amine
CID 10323382
((R)-1-Phenyl-ethyl)-{4-[2-piperidin-4-yl-5-(3-trifluoromethyl-phenyl)-3H-imidazol-4-yl]-pyrimidin-2-yl}-amine
CID 10601190
N-(2-Fluoro-phenyl)-2-(5-phenyl-1H-imidazol-2-ylsulfanyl)-acetamide
CID 1116757
4-[4-(4-Fluorophenyl)-2-[4-(methylthio)phenyl]-1H-imidazol-5-yl]pyridine
CID 9841863

Frequently Asked Questions

What is the IUPAC name of 4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-N-(1-phenylethyl)pyridin-2-amine?
The IUPAC name of 4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-N-(1-phenylethyl)pyridin-2-amine (CID 10885314) is 4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-N-(1-phenylethyl)pyridin-2-amine.
What is the SMILES notation for 4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-N-(1-phenylethyl)pyridin-2-amine?
The canonical SMILES for 4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-N-(1-phenylethyl)pyridin-2-amine is CC(Nc1cc(-c2nc(SCc3ccccc3)[nH]c2-c2ccc(F)cc2)ccn1)c1ccccc1.
What is the InChIKey of 4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-N-(1-phenylethyl)pyridin-2-amine?
The InChIKey is KMUBMDDTMBDGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4S/c1-20(22-10-6-3-7-11-22)32-26-18-24(16-17-31-26)28-27(23-12-14-25(30)15-13-23)33-29(34-28)35-19-21-8-4-2-5-9-21/h2-18,20H,19H2,1H3,(H,31,32)(H,33,34).
What are the key properties of 4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-N-(1-phenylethyl)pyridin-2-amine?
4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-N-(1-phenylethyl)pyridin-2-amine has a molecular weight of 480.61 g/mol, XLogP of 7.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-N-(1-phenylethyl)pyridin-2-amine is sourced from PubChem (CID 10885314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).