N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide

C20H24FN3OS — CID 16552412

IUPACN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide
SMILESCSc1ncc(C(=O)NC(C)C2CC3CCC2C3)n1-c1ccc(F)cc1
InChIInChI=1S/C20H24FN3OS/c1-12(17-10-13-3-4-14(17)9-13)23-19(25)18-11-22-20(26-2)24(18)16-7-5-15(21)6-8-16/h5-8,11-14,17H,3-4,9-10H2,1-2H3,(H,23,25)
InChIKeyDGIZVVZHXWYGHA-UHFFFAOYSA-N
MW373.50 g/mol
LogP4.29
Rot. Bonds5

About N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide (PubChem CID 16552412) has the molecular formula C20H24FN3OS and a molecular weight of 373.50 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide
PubChem CID16552412
Molecular FormulaC20H24FN3OS
Molecular Weight373.50 g/mol
Exact Mass373.16
IUPAC NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide
SMILESCSc1ncc(C(=O)NC(C)C2CC3CCC2C3)n1-c1ccc(F)cc1
InChIInChI=1S/C20H24FN3OS/c1-12(17-10-13-3-4-14(17)9-13)23-19(25)18-11-22-20(26-2)24(18)16-7-5-15(21)6-8-16/h5-8,11-14,17H,3-4,9-10H2,1-2H3,(H,23,25)
InChIKeyDGIZVVZHXWYGHA-UHFFFAOYSA-N
XLogP4.29
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide (CID 16552412) is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide is CSc1ncc(C(=O)NC(C)C2CC3CCC2C3)n1-c1ccc(F)cc1.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide?
The InChIKey is DGIZVVZHXWYGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3OS/c1-12(17-10-13-3-4-14(17)9-13)23-19(25)18-11-22-20(26-2)24(18)16-7-5-15(21)6-8-16/h5-8,11-14,17H,3-4,9-10H2,1-2H3,(H,23,25).
What are the key properties of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide?
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide has a molecular weight of 373.50 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide is sourced from PubChem (CID 16552412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).