[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate

C23H24FN3O3S — CID 42986162

IUPAC[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
SMILESCSc1ncc(C(=O)OCC(=O)N(Cc2ccccc2)C(C)C)n1-c1ccc(F)cc1
InChIInChI=1S/C23H24FN3O3S/c1-16(2)26(14-17-7-5-4-6-8-17)21(28)15-30-22(29)20-13-25-23(31-3)27(20)19-11-9-18(24)10-12-19/h4-13,16H,14-15H2,1-3H3
InChIKeyVBADQSCJKJPFSE-UHFFFAOYSA-N
MW441.53 g/mol
LogP4.33
Rot. Bonds8

About [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate

[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate (PubChem CID 42986162) has the molecular formula C23H24FN3O3S and a molecular weight of 441.53 g/mol. Its IUPAC name is [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate.

Molecular Properties

Compound Name[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
PubChem CID42986162
Molecular FormulaC23H24FN3O3S
Molecular Weight441.53 g/mol
Exact Mass441.15
IUPAC Name[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
SMILESCSc1ncc(C(=O)OCC(=O)N(Cc2ccccc2)C(C)C)n1-c1ccc(F)cc1
InChIInChI=1S/C23H24FN3O3S/c1-16(2)26(14-17-7-5-4-6-8-17)21(28)15-30-22(29)20-13-25-23(31-3)27(20)19-11-9-18(24)10-12-19/h4-13,16H,14-15H2,1-3H3
InChIKeyVBADQSCJKJPFSE-UHFFFAOYSA-N
XLogP4.33
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-amino-2-oxoethyl) 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
CID 18085557
[2-(2-methylpropylamino)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
CID 18085299
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
CID 55310184
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 55404716
3-(4-fluorophenyl)-2-methylsulfanyl-N-propan-2-ylimidazole-4-carboxamide
CID 18124051
2-(2-fluorophenoxy)ethyl 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
CID 29486807
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7557103
[2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
CID 16577905
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 2606608
3-(4-fluorophenyl)-N-methyl-2-methylsulfanyl-N-(pyridin-2-ylmethyl)imidazole-4-carboxamide
CID 55957769
N'-benzoyl-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbohydrazide
CID 30532232
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate
CID 46693511

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate?
The IUPAC name of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate (CID 42986162) is [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate.
What is the SMILES notation for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate?
The canonical SMILES for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate is CSc1ncc(C(=O)OCC(=O)N(Cc2ccccc2)C(C)C)n1-c1ccc(F)cc1.
What is the InChIKey of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate?
The InChIKey is VBADQSCJKJPFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O3S/c1-16(2)26(14-17-7-5-4-6-8-17)21(28)15-30-22(29)20-13-25-23(31-3)27(20)19-11-9-18(24)10-12-19/h4-13,16H,14-15H2,1-3H3.
What are the key properties of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate?
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate has a molecular weight of 441.53 g/mol, XLogP of 4.33, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate is sourced from PubChem (CID 42986162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).