4-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]cyclohexane-1-carboxylic acid

C16H18FN3O2S — CID 122059917

IUPAC4-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Nc2nnc(Cc3ccc(F)cc3)s2)CC1
InChIInChI=1S/C16H18FN3O2S/c17-12-5-1-10(2-6-12)9-14-19-20-16(23-14)18-13-7-3-11(4-8-13)15(21)22/h1-2,5-6,11,13H,3-4,7-9H2,(H,18,20)(H,21,22)
InChIKeyKWPDPJMEISMNPP-UHFFFAOYSA-N
MW335.40 g/mol
LogP3.32
Rot. Bonds5

About 4-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]cyclohexane-1-carboxylic acid

4-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]cyclohexane-1-carboxylic acid (PubChem CID 122059917) has the molecular formula C16H18FN3O2S and a molecular weight of 335.40 g/mol. Its IUPAC name is 4-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]cyclohexane-1-carboxylic acid
PubChem CID122059917
Molecular FormulaC16H18FN3O2S
Molecular Weight335.40 g/mol
Exact Mass335.11
IUPAC Name4-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Nc2nnc(Cc3ccc(F)cc3)s2)CC1
InChIInChI=1S/C16H18FN3O2S/c17-12-5-1-10(2-6-12)9-14-19-20-16(23-14)18-13-7-3-11(4-8-13)15(21)22/h1-2,5-6,11,13H,3-4,7-9H2,(H,18,20)(H,21,22)
InChIKeyKWPDPJMEISMNPP-UHFFFAOYSA-N
XLogP3.32
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[4-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]cyclohexyl]carbamate
CID 133458417
ethyl 4-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylate
CID 133465975
[4-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]piperidin-1-yl]-(furan-2-yl)methanone
CID 133466368
N-(1-benzylsulfonylpiperidin-4-yl)-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 133458287
N-(2-ethylcyclopropyl)-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 133458174
4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]cyclohexane-1-carboxylic acid
CID 65208967
cis-(1R,3S)-3-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120678890
1-cyclopropyl-3-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1-(2-hydroxyethyl)urea
CID 111107543
1-[[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamoyl]piperidine-4-carboxylic acid
CID 122079781
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-fluorobenzamide
CID 741030
N-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 133457740
3-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-2,2-dimethylpropanamide
CID 133456342

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]cyclohexane-1-carboxylic acid (CID 122059917) is 4-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(Nc2nnc(Cc3ccc(F)cc3)s2)CC1.
What is the InChIKey of 4-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is KWPDPJMEISMNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O2S/c17-12-5-1-10(2-6-12)9-14-19-20-16(23-14)18-13-7-3-11(4-8-13)15(21)22/h1-2,5-6,11,13H,3-4,7-9H2,(H,18,20)(H,21,22).
What are the key properties of 4-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]cyclohexane-1-carboxylic acid?
4-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 335.40 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122059917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).