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

C19H21FN2O3S — CID 120540371

IUPAC1-[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]-methylamino]cyclohexane-1-carboxylic acid
SMILESCN(C(=O)Cc1csc(-c2cccc(F)c2)n1)C1(C(=O)O)CCCCC1
InChIInChI=1S/C19H21FN2O3S/c1-22(19(18(24)25)8-3-2-4-9-19)16(23)11-15-12-26-17(21-15)13-6-5-7-14(20)10-13/h5-7,10,12H,2-4,8-9,11H2,1H3,(H,24,25)
InChIKeyOQBPLPKHGMYHOT-UHFFFAOYSA-N
MW376.45 g/mol
LogP3.74
Rot. Bonds5

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

1-[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]-methylamino]cyclohexane-1-carboxylic acid (PubChem CID 120540371) has the molecular formula C19H21FN2O3S and a molecular weight of 376.45 g/mol. Its IUPAC name is 1-[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]-methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]-methylamino]cyclohexane-1-carboxylic acid
PubChem CID120540371
Molecular FormulaC19H21FN2O3S
Molecular Weight376.45 g/mol
Exact Mass376.13
IUPAC Name1-[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]-methylamino]cyclohexane-1-carboxylic acid
SMILESCN(C(=O)Cc1csc(-c2cccc(F)c2)n1)C1(C(=O)O)CCCCC1
InChIInChI=1S/C19H21FN2O3S/c1-22(19(18(24)25)8-3-2-4-9-19)16(23)11-15-12-26-17(21-15)13-6-5-7-14(20)10-13/h5-7,10,12H,2-4,8-9,11H2,1H3,(H,24,25)
InChIKeyOQBPLPKHGMYHOT-UHFFFAOYSA-N
XLogP3.74
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]-methylamino]cyclohexane-1-carboxylic acid
CID 120540458
2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-N-methyl-N-propan-2-ylacetamide
CID 86920323
1-[[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120544926
2-[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]-propylamino]acetic acid
CID 119204753
2-[butan-2-yl-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]acetic acid
CID 119955178
2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-N-methyl-N-piperidin-4-ylacetamide;dihydrochloride
CID 119441255
N-[1-(2,5-difluorophenyl)ethyl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-N-methylacetamide
CID 86926512
N-(3-amino-4-methylpentyl)-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-N-methylacetamide
CID 119657415
2-[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylcyclohexane-1-carboxylic acid
CID 120546404
N-cyclohexyl-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetamide
CID 17435272
2-[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid
CID 119223235
(2R)-5-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-2-(2-methylpropyl)-4-oxopentanoic acid
CID 159025387

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]-methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]-methylamino]cyclohexane-1-carboxylic acid (CID 120540371) is 1-[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]-methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]-methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]-methylamino]cyclohexane-1-carboxylic acid is CN(C(=O)Cc1csc(-c2cccc(F)c2)n1)C1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]-methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is OQBPLPKHGMYHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O3S/c1-22(19(18(24)25)8-3-2-4-9-19)16(23)11-15-12-26-17(21-15)13-6-5-7-14(20)10-13/h5-7,10,12H,2-4,8-9,11H2,1H3,(H,24,25).
What are the key properties of 1-[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]-methylamino]cyclohexane-1-carboxylic acid?
1-[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]-methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 376.45 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]-methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120540371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).