N-[4-(diethylamino)phenyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide

C21H23FN4OS — CID 155534183

IUPACN-[4-(diethylamino)phenyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)c2cnc(SC)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C21H23FN4OS/c1-4-25(5-2)17-12-8-16(9-13-17)24-20(27)19-14-23-21(28-3)26(19)18-10-6-15(22)7-11-18/h6-14H,4-5H2,1-3H3,(H,24,27)
InChIKeyHOQMEBWAGRXVQT-UHFFFAOYSA-N
MW398.51 g/mol
LogP4.83
Rot. Bonds7

About N-[4-(diethylamino)phenyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide

N-[4-(diethylamino)phenyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide (PubChem CID 155534183) has the molecular formula C21H23FN4OS and a molecular weight of 398.51 g/mol. Its IUPAC name is N-[4-(diethylamino)phenyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(diethylamino)phenyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide
PubChem CID155534183
Molecular FormulaC21H23FN4OS
Molecular Weight398.51 g/mol
Exact Mass398.16
IUPAC NameN-[4-(diethylamino)phenyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)c2cnc(SC)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C21H23FN4OS/c1-4-25(5-2)17-12-8-16(9-13-17)24-20(27)19-14-23-21(28-3)26(19)18-10-6-15(22)7-11-18/h6-14H,4-5H2,1-3H3,(H,24,27)
InChIKeyHOQMEBWAGRXVQT-UHFFFAOYSA-N
XLogP4.83
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylamino)phenyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide?
The IUPAC name of N-[4-(diethylamino)phenyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide (CID 155534183) is N-[4-(diethylamino)phenyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide.
What is the SMILES notation for N-[4-(diethylamino)phenyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide?
The canonical SMILES for N-[4-(diethylamino)phenyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide is CCN(CC)c1ccc(NC(=O)c2cnc(SC)n2-c2ccc(F)cc2)cc1.
What is the InChIKey of N-[4-(diethylamino)phenyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide?
The InChIKey is HOQMEBWAGRXVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4OS/c1-4-25(5-2)17-12-8-16(9-13-17)24-20(27)19-14-23-21(28-3)26(19)18-10-6-15(22)7-11-18/h6-14H,4-5H2,1-3H3,(H,24,27).
What are the key properties of N-[4-(diethylamino)phenyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide?
N-[4-(diethylamino)phenyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide has a molecular weight of 398.51 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylamino)phenyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide is sourced from PubChem (CID 155534183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).