4-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid

C18H19F2N3O3S — CID 122074630

IUPAC4-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1ncc(Cc2ccc(F)c(F)c2)s1)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C18H19F2N3O3S/c19-14-6-1-10(8-15(14)20)7-13-9-21-18(27-13)23-17(26)22-12-4-2-11(3-5-12)16(24)25/h1,6,8-9,11-12H,2-5,7H2,(H,24,25)(H2,21,22,23,26)
InChIKeyHGXVZDLBMRJJMP-UHFFFAOYSA-N
MW395.43 g/mol
LogP3.78
Rot. Bonds5

About 4-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid

4-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 122074630) has the molecular formula C18H19F2N3O3S and a molecular weight of 395.43 g/mol. Its IUPAC name is 4-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID122074630
Molecular FormulaC18H19F2N3O3S
Molecular Weight395.43 g/mol
Exact Mass395.11
IUPAC Name4-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1ncc(Cc2ccc(F)c(F)c2)s1)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C18H19F2N3O3S/c19-14-6-1-10(8-15(14)20)7-13-9-21-18(27-13)23-17(26)22-12-4-2-11(3-5-12)16(24)25/h1,6,8-9,11-12H,2-5,7H2,(H,24,25)(H2,21,22,23,26)
InChIKeyHGXVZDLBMRJJMP-UHFFFAOYSA-N
XLogP3.78
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]cyclopentane-1-carboxamide;hydrochloride
CID 119702612
4-(cyclopropylcarbamoylamino)-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]benzamide
CID 55853362
N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-1-sulfamoylpiperidine-4-carboxamide
CID 167947840
3-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122074628
N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
CID 112830777
3-(cyclopropylcarbamoylamino)-N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]benzamide
CID 55909172
1-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]urea
CID 124859172
N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 119286816
4-[(5-methoxy-1,3-thiazol-2-yl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122092807
3-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid
CID 122074678
N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 112822162
N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-5-methyl-1H-pyrazole-3-carboxamide
CID 78904796

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid (CID 122074630) is 4-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid is O=C(Nc1ncc(Cc2ccc(F)c(F)c2)s1)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is HGXVZDLBMRJJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3O3S/c19-14-6-1-10(8-15(14)20)7-13-9-21-18(27-13)23-17(26)22-12-4-2-11(3-5-12)16(24)25/h1,6,8-9,11-12H,2-5,7H2,(H,24,25)(H2,21,22,23,26).
What are the key properties of 4-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid?
4-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 395.43 g/mol, XLogP of 3.78, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122074630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).