4-[[5-cyano-4-(3-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid

C20H18FN3O3S — CID 25262487

IUPAC4-[[5-cyano-4-(3-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESN#Cc1sc(NC(=O)C23CCC(C(=O)O)(CC2)CC3)nc1-c1cccc(F)c1
InChIInChI=1S/C20H18FN3O3S/c21-13-3-1-2-12(10-13)15-14(11-22)28-18(23-15)24-16(25)19-4-7-20(8-5-19,9-6-19)17(26)27/h1-3,10H,4-9H2,(H,26,27)(H,23,24,25)
InChIKeyVUEFNRIJBQDWMX-UHFFFAOYSA-N
MW399.45 g/mol
LogP4.18
Rot. Bonds4

About 4-[[5-cyano-4-(3-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid

4-[[5-cyano-4-(3-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 25262487) has the molecular formula C20H18FN3O3S and a molecular weight of 399.45 g/mol. Its IUPAC name is 4-[[5-cyano-4-(3-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[5-cyano-4-(3-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID25262487
Molecular FormulaC20H18FN3O3S
Molecular Weight399.45 g/mol
Exact Mass399.11
IUPAC Name4-[[5-cyano-4-(3-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESN#Cc1sc(NC(=O)C23CCC(C(=O)O)(CC2)CC3)nc1-c1cccc(F)c1
InChIInChI=1S/C20H18FN3O3S/c21-13-3-1-2-12(10-13)15-14(11-22)28-18(23-15)24-16(25)19-4-7-20(8-5-19,9-6-19)17(26)27/h1-3,10H,4-9H2,(H,26,27)(H,23,24,25)
InChIKeyVUEFNRIJBQDWMX-UHFFFAOYSA-N
XLogP4.18
TPSA103.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-cyano-4-(3-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-[[5-cyano-4-(3-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid (CID 25262487) is 4-[[5-cyano-4-(3-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-[[5-cyano-4-(3-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-[[5-cyano-4-(3-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid is N#Cc1sc(NC(=O)C23CCC(C(=O)O)(CC2)CC3)nc1-c1cccc(F)c1.
What is the InChIKey of 4-[[5-cyano-4-(3-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is VUEFNRIJBQDWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O3S/c21-13-3-1-2-12(10-13)15-14(11-22)28-18(23-15)24-16(25)19-4-7-20(8-5-19,9-6-19)17(26)27/h1-3,10H,4-9H2,(H,26,27)(H,23,24,25).
What are the key properties of 4-[[5-cyano-4-(3-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid?
4-[[5-cyano-4-(3-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 399.45 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-cyano-4-(3-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 25262487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).