1-[[2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]-methylamino]cyclohexane-1-carboxylic acid

C20H23FN2O3S — CID 120540458

IUPAC1-[[2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]-methylamino]cyclohexane-1-carboxylic acid
SMILESCN(C(=O)Cc1csc(Cc2ccc(F)cc2)n1)C1(C(=O)O)CCCCC1
InChIInChI=1S/C20H23FN2O3S/c1-23(20(19(25)26)9-3-2-4-10-20)18(24)12-16-13-27-17(22-16)11-14-5-7-15(21)8-6-14/h5-8,13H,2-4,9-12H2,1H3,(H,25,26)
InChIKeyQFBSIJGMLSPUBZ-UHFFFAOYSA-N
MW390.48 g/mol
LogP3.66
Rot. Bonds6

About 1-[[2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]-methylamino]cyclohexane-1-carboxylic acid

1-[[2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]-methylamino]cyclohexane-1-carboxylic acid (PubChem CID 120540458) has the molecular formula C20H23FN2O3S and a molecular weight of 390.48 g/mol. Its IUPAC name is 1-[[2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]-methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]-methylamino]cyclohexane-1-carboxylic acid
PubChem CID120540458
Molecular FormulaC20H23FN2O3S
Molecular Weight390.48 g/mol
Exact Mass390.14
IUPAC Name1-[[2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]-methylamino]cyclohexane-1-carboxylic acid
SMILESCN(C(=O)Cc1csc(Cc2ccc(F)cc2)n1)C1(C(=O)O)CCCCC1
InChIInChI=1S/C20H23FN2O3S/c1-23(20(19(25)26)9-3-2-4-10-20)18(24)12-16-13-27-17(22-16)11-14-5-7-15(21)8-6-14/h5-8,13H,2-4,9-12H2,1H3,(H,25,26)
InChIKeyQFBSIJGMLSPUBZ-UHFFFAOYSA-N
XLogP3.66
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]-methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]-methylamino]cyclohexane-1-carboxylic acid (CID 120540458) is 1-[[2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]-methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]-methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]-methylamino]cyclohexane-1-carboxylic acid is CN(C(=O)Cc1csc(Cc2ccc(F)cc2)n1)C1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[[2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]-methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is QFBSIJGMLSPUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O3S/c1-23(20(19(25)26)9-3-2-4-10-20)18(24)12-16-13-27-17(22-16)11-14-5-7-15(21)8-6-14/h5-8,13H,2-4,9-12H2,1H3,(H,25,26).
What are the key properties of 1-[[2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]-methylamino]cyclohexane-1-carboxylic acid?
1-[[2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]-methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 390.48 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]-methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120540458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).