N-[2-[(2-fluorobenzoyl)amino]ethyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide

C20H18F2N4O2S — CID 55973799

IUPACN-[2-[(2-fluorobenzoyl)amino]ethyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide
SMILESCSc1ncc(C(=O)NCCNC(=O)c2ccccc2F)n1-c1ccc(F)cc1
InChIInChI=1S/C20H18F2N4O2S/c1-29-20-25-12-17(26(20)14-8-6-13(21)7-9-14)19(28)24-11-10-23-18(27)15-4-2-3-5-16(15)22/h2-9,12H,10-11H2,1H3,(H,23,27)(H,24,28)
InChIKeyANLKATWHYVAPOO-UHFFFAOYSA-N
MW416.45 g/mol
LogP3.03
Rot. Bonds7

About N-[2-[(2-fluorobenzoyl)amino]ethyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide

N-[2-[(2-fluorobenzoyl)amino]ethyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide (PubChem CID 55973799) has the molecular formula C20H18F2N4O2S and a molecular weight of 416.45 g/mol. Its IUPAC name is N-[2-[(2-fluorobenzoyl)amino]ethyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2-fluorobenzoyl)amino]ethyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide
PubChem CID55973799
Molecular FormulaC20H18F2N4O2S
Molecular Weight416.45 g/mol
Exact Mass416.11
IUPAC NameN-[2-[(2-fluorobenzoyl)amino]ethyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide
SMILESCSc1ncc(C(=O)NCCNC(=O)c2ccccc2F)n1-c1ccc(F)cc1
InChIInChI=1S/C20H18F2N4O2S/c1-29-20-25-12-17(26(20)14-8-6-13(21)7-9-14)19(28)24-11-10-23-18(27)15-4-2-3-5-16(15)22/h2-9,12H,10-11H2,1H3,(H,23,27)(H,24,28)
InChIKeyANLKATWHYVAPOO-UHFFFAOYSA-N
XLogP3.03
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(4-fluorophenyl)-2-methylsulfanyl-N-[2-(pyrimidin-2-ylamino)ethyl]imidazole-4-carboxamide
CID 55647157
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CID 24642187
N-[3-(benzimidazol-1-yl)propyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide
CID 24643882
N'-benzoyl-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbohydrazide
CID 30532232
N-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide
CID 55693544
3-(4-fluorophenyl)-2-methylsulfanyl-N-propan-2-ylimidazole-4-carboxamide
CID 18124051
N-(4-acetamidophenyl)-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide
CID 34316971
3-(4-fluorophenyl)-N-[2-[2-(methylamino)-2-oxoethyl]phenyl]-2-methylsulfanylimidazole-4-carboxamide
CID 55671983
N-(5-chloro-2-fluorophenyl)-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide
CID 16548329
3-(4-fluorophenyl)-N'-(3-methylbutanoyl)-2-methylsulfanylimidazole-4-carbohydrazide
CID 24644526
3-(4-fluorophenyl)-2-methylsulfanyl-N-quinolin-3-ylimidazole-4-carboxamide
CID 55515096
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide
CID 18124114

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-fluorobenzoyl)amino]ethyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide?
The IUPAC name of N-[2-[(2-fluorobenzoyl)amino]ethyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide (CID 55973799) is N-[2-[(2-fluorobenzoyl)amino]ethyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide.
What is the SMILES notation for N-[2-[(2-fluorobenzoyl)amino]ethyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide?
The canonical SMILES for N-[2-[(2-fluorobenzoyl)amino]ethyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide is CSc1ncc(C(=O)NCCNC(=O)c2ccccc2F)n1-c1ccc(F)cc1.
What is the InChIKey of N-[2-[(2-fluorobenzoyl)amino]ethyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide?
The InChIKey is ANLKATWHYVAPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O2S/c1-29-20-25-12-17(26(20)14-8-6-13(21)7-9-14)19(28)24-11-10-23-18(27)15-4-2-3-5-16(15)22/h2-9,12H,10-11H2,1H3,(H,23,27)(H,24,28).
What are the key properties of N-[2-[(2-fluorobenzoyl)amino]ethyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide?
N-[2-[(2-fluorobenzoyl)amino]ethyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide has a molecular weight of 416.45 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-fluorobenzoyl)amino]ethyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide is sourced from PubChem (CID 55973799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).