tert-butyl 5-[(4-fluorobenzoyl)amino]-2-methylsulfanyl-3-phenylimidazole-4-carboxylate

C22H22FN3O3S — CID 11704604

IUPACtert-butyl 5-[(4-fluorobenzoyl)amino]-2-methylsulfanyl-3-phenylimidazole-4-carboxylate
SMILESCSc1nc(NC(=O)c2ccc(F)cc2)c(C(=O)OC(C)(C)C)n1-c1ccccc1
InChIInChI=1S/C22H22FN3O3S/c1-22(2,3)29-20(28)17-18(24-19(27)14-10-12-15(23)13-11-14)25-21(30-4)26(17)16-8-6-5-7-9-16/h5-13H,1-4H3,(H,24,27)
InChIKeyXGPCLAUFBHNMQN-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.94
Rot. Bonds5

About tert-butyl 5-[(4-fluorobenzoyl)amino]-2-methylsulfanyl-3-phenylimidazole-4-carboxylate

tert-butyl 5-[(4-fluorobenzoyl)amino]-2-methylsulfanyl-3-phenylimidazole-4-carboxylate (PubChem CID 11704604) has the molecular formula C22H22FN3O3S and a molecular weight of 427.50 g/mol. Its IUPAC name is tert-butyl 5-[(4-fluorobenzoyl)amino]-2-methylsulfanyl-3-phenylimidazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(4-fluorobenzoyl)amino]-2-methylsulfanyl-3-phenylimidazole-4-carboxylate
PubChem CID11704604
Molecular FormulaC22H22FN3O3S
Molecular Weight427.50 g/mol
Exact Mass427.14
IUPAC Nametert-butyl 5-[(4-fluorobenzoyl)amino]-2-methylsulfanyl-3-phenylimidazole-4-carboxylate
SMILESCSc1nc(NC(=O)c2ccc(F)cc2)c(C(=O)OC(C)(C)C)n1-c1ccccc1
InChIInChI=1S/C22H22FN3O3S/c1-22(2,3)29-20(28)17-18(24-19(27)14-10-12-15(23)13-11-14)25-21(30-4)26(17)16-8-6-5-7-9-16/h5-13H,1-4H3,(H,24,27)
InChIKeyXGPCLAUFBHNMQN-UHFFFAOYSA-N
XLogP4.94
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(4-fluorobenzoyl)amino]-2-methylsulfanyl-3-phenylimidazole-4-carboxylate?
The IUPAC name of tert-butyl 5-[(4-fluorobenzoyl)amino]-2-methylsulfanyl-3-phenylimidazole-4-carboxylate (CID 11704604) is tert-butyl 5-[(4-fluorobenzoyl)amino]-2-methylsulfanyl-3-phenylimidazole-4-carboxylate.
What is the SMILES notation for tert-butyl 5-[(4-fluorobenzoyl)amino]-2-methylsulfanyl-3-phenylimidazole-4-carboxylate?
The canonical SMILES for tert-butyl 5-[(4-fluorobenzoyl)amino]-2-methylsulfanyl-3-phenylimidazole-4-carboxylate is CSc1nc(NC(=O)c2ccc(F)cc2)c(C(=O)OC(C)(C)C)n1-c1ccccc1.
What is the InChIKey of tert-butyl 5-[(4-fluorobenzoyl)amino]-2-methylsulfanyl-3-phenylimidazole-4-carboxylate?
The InChIKey is XGPCLAUFBHNMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3S/c1-22(2,3)29-20(28)17-18(24-19(27)14-10-12-15(23)13-11-14)25-21(30-4)26(17)16-8-6-5-7-9-16/h5-13H,1-4H3,(H,24,27).
What are the key properties of tert-butyl 5-[(4-fluorobenzoyl)amino]-2-methylsulfanyl-3-phenylimidazole-4-carboxylate?
tert-butyl 5-[(4-fluorobenzoyl)amino]-2-methylsulfanyl-3-phenylimidazole-4-carboxylate has a molecular weight of 427.50 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(4-fluorobenzoyl)amino]-2-methylsulfanyl-3-phenylimidazole-4-carboxylate is sourced from PubChem (CID 11704604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).